2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one

C201H122N18O27S7 — CID 158778917

IUPAC2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc3ccccc3n2CCCCn2c(-c3nc4ccccc4c(=O)o3)cc3ccccc32)nc2ccccc12.O=c1oc(-c2cc3ccccc3n2CCn2c(-c3nc4ccccc4c(=O)o3)cc3ccccc32)nc2ccccc12.O=c1oc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6c(=O)o5)s4)cc3)s2)nc2ccccc12.O=c1oc(-c2ccc(C(c3ccc(C(c4ccc(-c5nc6ccccc6c(=O)o5)s4)c4ccc(-c5nc6ccccc6c(=O)o5)s4)cc3)c3ccc(-c4nc5ccccc5c(=O)o4)s3)s2)nc2ccccc12.O=c1oc(-c2ccc(Cc3cc(Cc4ccc(-c5nc6ccccc6c(=O)o5)o4)cc(Cc4ccc(-c5nc6ccccc6c(=O)o5)s4)c3)[nH]2)nc2ccccc12
InChIInChI=1S/C56H30N4O8S4.C45H28N4O7S.C36H26N4O4.C34H22N4O4.C30H16N2O4S2/c61-53-31-9-1-5-13-35(31)57-49(65-53)43-25-21-39(69-43)47(40-22-26-44(70-40)50-58-36-14-6-2-10-32(36)54(62)66-50)29-17-19-30(20-18-29)48(41-23-27-45(71-41)51-59-37-15-7-3-11-33(37)55(63)67-51)42-24-28-46(72-42)52-60-38-16-8-4-12-34(38)56(64)68-52;50-43-31-7-1-4-10-34(31)47-40(54-43)37-16-13-28(46-37)22-25-19-26(23-29-14-17-38(53-29)41-48-35-11-5-2-8-32(35)44(51)55-41)21-27(20-25)24-30-15-18-39(57-30)42-49-36-12-6-3-9-33(36)45(52)56-42;41-35-25-13-3-5-15-27(25)37-33(43-35)31-21-23-11-1-7-17-29(23)39(31)19-9-10-20-40-30-18-8-2-12-24(30)22-32(40)34-38-28-16-6-4-14-26(28)36(42)44-34;39-33-23-11-3-5-13-25(23)35-31(41-33)29-19-21-9-1-7-15-27(21)37(29)17-18-38-28-16-8-2-10-22(28)20-30(38)32-36-26-14-6-4-12-24(26)34(40)42-32;33-29-19-5-1-3-7-21(19)31-27(35-29)25-15-13-23(37-25)17-9-11-18(12-10-17)24-14-16-26(38-24)28-32-22-8-4-2-6-20(22)30(34)36-28/h1-28,47-48H;1-21,46H,22-24H2;1-8,11-18,21-22H,9-10,19-20H2;1-16,19-20H,17-18H2;1-16H
InChIKeyIQVBQJZDTVXAMM-UHFFFAOYSA-N
MW3445.75 g/mol
LogP43.44
Rot. Bonds35

About 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one

2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one (PubChem CID 158778917) has the molecular formula C201H122N18O27S7 and a molecular weight of 3445.75 g/mol. Its IUPAC name is 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one
PubChem CID158778917
Molecular FormulaC201H122N18O27S7
Molecular Weight3445.75 g/mol
Exact Mass3442.68
IUPAC Name2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc3ccccc3n2CCCCn2c(-c3nc4ccccc4c(=O)o3)cc3ccccc32)nc2ccccc12.O=c1oc(-c2cc3ccccc3n2CCn2c(-c3nc4ccccc4c(=O)o3)cc3ccccc32)nc2ccccc12.O=c1oc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6c(=O)o5)s4)cc3)s2)nc2ccccc12.O=c1oc(-c2ccc(C(c3ccc(C(c4ccc(-c5nc6ccccc6c(=O)o5)s4)c4ccc(-c5nc6ccccc6c(=O)o5)s4)cc3)c3ccc(-c4nc5ccccc5c(=O)o4)s3)s2)nc2ccccc12.O=c1oc(-c2ccc(Cc3cc(Cc4ccc(-c5nc6ccccc6c(=O)o5)o4)cc(Cc4ccc(-c5nc6ccccc6c(=O)o5)s4)c3)[nH]2)nc2ccccc12
InChIInChI=1S/C56H30N4O8S4.C45H28N4O7S.C36H26N4O4.C34H22N4O4.C30H16N2O4S2/c61-53-31-9-1-5-13-35(31)57-49(65-53)43-25-21-39(69-43)47(40-22-26-44(70-40)50-58-36-14-6-2-10-32(36)54(62)66-50)29-17-19-30(20-18-29)48(41-23-27-45(71-41)51-59-37-15-7-3-11-33(37)55(63)67-51)42-24-28-46(72-42)52-60-38-16-8-4-12-34(38)56(64)68-52;50-43-31-7-1-4-10-34(31)47-40(54-43)37-16-13-28(46-37)22-25-19-26(23-29-14-17-38(53-29)41-48-35-11-5-2-8-32(35)44(51)55-41)21-27(20-25)24-30-15-18-39(57-30)42-49-36-12-6-3-9-33(36)45(52)56-42;41-35-25-13-3-5-15-27(25)37-33(43-35)31-21-23-11-1-7-17-29(23)39(31)19-9-10-20-40-30-18-8-2-12-24(30)22-32(40)34-38-28-16-6-4-14-26(28)36(42)44-34;39-33-23-11-3-5-13-25(23)35-31(41-33)29-19-21-9-1-7-15-27(21)37(29)17-18-38-28-16-8-2-10-22(28)20-30(38)32-36-26-14-6-4-12-24(26)34(40)42-32;33-29-19-5-1-3-7-21(19)31-27(35-29)25-15-13-23(37-25)17-9-11-18(12-10-17)24-14-16-26(38-24)28-32-22-8-4-2-6-20(22)30(34)36-28/h1-28,47-48H;1-21,46H,22-24H2;1-8,11-18,21-22H,9-10,19-20H2;1-16,19-20H,17-18H2;1-16H
InChIKeyIQVBQJZDTVXAMM-UHFFFAOYSA-N
XLogP43.44
TPSA608.95 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds35
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003445.75
LogP ≤ 543.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
CID 57878977
2-[3-[3,5-bis[2-(4-oxo-3,1-benzoxazin-2-yl)-1H-indole-3-carbonyl]benzoyl]-1H-indol-2-yl]-3,1-benzoxazin-4-one;2-[3-[[3,5-bis[[2-(4-oxo-3,1-benzoxazin-2-yl)-1H-indol-3-yl]methyl]phenyl]methyl]-1H-indol-2-yl]-3,1-benzoxazin-4-one;2-(1H-indol-2-yl)-6-[2-[[2-(1H-indol-2-yl)-4-oxo-3,1-benzoxazin-6-yl]oxy]ethoxy]-3,1-benzoxazin-4-one;2-[5-[[4-[[2-(4-oxo-3,1-benzoxazin-2-yl)-1H-indol-3-yl]methyl]phenyl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[5-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophene-2-carbonyl]thiophene-2-carbonyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]thiophen-2-yl]-3,1-benzoxazin-4-one
CID 158569726
4-chloro-2-[5-(4-chloro-4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine;2-[5-[4-(diethylamino)-4H-3,1-benzoxazin-2-yl]thiophen-2-yl]-N,N-diethyl-4H-3,1-benzoxazin-4-amine;2-[3-methyl-5-(4-oxo-3,1-benzoxazin-2-yl)-4-phenylthiophen-2-yl]-3,1-benzoxazin-4-one;2-[3-(4-oxo-3,1-benzoxazin-2-yl)-2-benzofuran-1-yl]-3,1-benzoxazin-4-one;2-[3-(4-oxo-3,1-benzoxazin-2-yl)-2-benzothiophen-1-yl]-3,1-benzoxazin-4-one;2-[3-(4-oxo-3,1-benzoxazin-2-yl)-2H-isoindol-1-yl]-3,1-benzoxazin-4-one;2-[1-(4-oxo-3,1-benzoxazin-2-yl)isoquinolin-4-yl]-3,1-benzoxazin-4-one;4-pyrrolidin-1-yl-2-[5-(4-pyrrolidin-1-yl-4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine
CID 159245171
(2Z,4E)-5-[5-[1-butan-2-yl-2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]indol-6-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile;(2E,4E)-5-[5-[6-[5-[(1E,3Z)-4-cyano-4-isocyanobuta-1,3-dienyl]furan-2-yl]-1H-inden-2-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile;(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1-ethylindol-6-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile;(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile;(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile;(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1-(2-methylpropyl)indol-6-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile;(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-1-propan-2-ylindol-6-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile
CID 168411487

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one (CID 158778917) is 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one is O=c1oc(-c2cc3ccccc3n2CCCCn2c(-c3nc4ccccc4c(=O)o3)cc3ccccc32)nc2ccccc12.O=c1oc(-c2cc3ccccc3n2CCn2c(-c3nc4ccccc4c(=O)o3)cc3ccccc32)nc2ccccc12.O=c1oc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6c(=O)o5)s4)cc3)s2)nc2ccccc12.O=c1oc(-c2ccc(C(c3ccc(C(c4ccc(-c5nc6ccccc6c(=O)o5)s4)c4ccc(-c5nc6ccccc6c(=O)o5)s4)cc3)c3ccc(-c4nc5ccccc5c(=O)o4)s3)s2)nc2ccccc12.O=c1oc(-c2ccc(Cc3cc(Cc4ccc(-c5nc6ccccc6c(=O)o5)o4)cc(Cc4ccc(-c5nc6ccccc6c(=O)o5)s4)c3)[nH]2)nc2ccccc12.
What is the InChIKey of 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one?
The InChIKey is IQVBQJZDTVXAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4O8S4.C45H28N4O7S.C36H26N4O4.C34H22N4O4.C30H16N2O4S2/c61-53-31-9-1-5-13-35(31)57-49(65-53)43-25-21-39(69-43)47(40-22-26-44(70-40)50-58-36-14-6-2-10-32(36)54(62)66-50)29-17-19-30(20-18-29)48(41-23-27-45(71-41)51-59-37-15-7-3-11-33(37)55(63)67-51)42-24-28-46(72-42)52-60-38-16-8-4-12-34(38)56(64)68-52;50-43-31-7-1-4-10-34(31)47-40(54-43)37-16-13-28(46-37)22-25-19-26(23-29-14-17-38(53-29)41-48-35-11-5-2-8-32(35)44(51)55-41)21-27(20-25)24-30-15-18-39(57-30)42-49-36-12-6-3-9-33(36)45(52)56-42;41-35-25-13-3-5-15-27(25)37-33(43-35)31-21-23-11-1-7-17-29(23)39(31)19-9-10-20-40-30-18-8-2-12-24(30)22-32(40)34-38-28-16-6-4-14-26(28)36(42)44-34;39-33-23-11-3-5-13-25(23)35-31(41-33)29-19-21-9-1-7-15-27(21)37(29)17-18-38-28-16-8-2-10-22(28)20-30(38)32-36-26-14-6-4-12-24(26)34(40)42-32;33-29-19-5-1-3-7-21(19)31-27(35-29)25-15-13-23(37-25)17-9-11-18(12-10-17)24-14-16-26(38-24)28-32-22-8-4-2-6-20(22)30(34)36-28/h1-28,47-48H;1-21,46H,22-24H2;1-8,11-18,21-22H,9-10,19-20H2;1-16,19-20H,17-18H2;1-16H.
What are the key properties of 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one?
2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one has a molecular weight of 3445.75 g/mol, XLogP of 43.44, 35 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[bis[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-[[3-[[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]methyl]-5-[[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]methyl]phenyl]methyl]-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[1-[4-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]butyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[1-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)indol-1-yl]ethyl]indol-2-yl]-3,1-benzoxazin-4-one;2-[5-[4-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 158778917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).