(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C24H20N4O4 — CID 40971453

IUPAC(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1
InChIInChI=1S/C24H20N4O4/c1-14-7-9-15(10-8-14)31-12-19-26-23-22-21(17-6-3-11-30-17)20-16(29)4-2-5-18(20)32-24(22)25-13-28(23)27-19/h3,6-11,13,21H,2,4-5,12H2,1H3/t21-/m1/s1
InChIKeySYEGFPVRWJRQEY-OAQYLSRUSA-N
MW428.45 g/mol
LogP4.14
Rot. Bonds4

About (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 40971453) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID40971453
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1
InChIInChI=1S/C24H20N4O4/c1-14-7-9-15(10-8-14)31-12-19-26-23-22-21(17-6-3-11-30-17)20-16(29)4-2-5-18(20)32-24(22)25-13-28(23)27-19/h3,6-11,13,21H,2,4-5,12H2,1H3/t21-/m1/s1
InChIKeySYEGFPVRWJRQEY-OAQYLSRUSA-N
XLogP4.14
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Related Compounds

(9R)-9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41029347
(9R)-13-[4-(dimethylamino)phenyl]-9-(furan-2-yl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40894022
(9S)-9-(furan-2-yl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 7643654
(9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 7641319
(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40901398
(9R)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2019192
12-(4-chlorophenyl)-16-(furan-2-yl)-4-[(4-methoxyphenoxy)methyl]-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4975213
(9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41067258
9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4974703
(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40961953
(9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41067448
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2001869

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 40971453) is (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1.
What is the InChIKey of (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is SYEGFPVRWJRQEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-14-7-9-15(10-8-14)31-12-19-26-23-22-21(17-6-3-11-30-17)20-16(29)4-2-5-18(20)32-24(22)25-13-28(23)27-19/h3,6-11,13,21H,2,4-5,12H2,1H3/t21-/m1/s1.
What are the key properties of (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
(9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 428.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(furan-2-yl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 40971453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).