(E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate

C118H93Cl6F10N27O14 — CID 157255563

IUPAC(E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/c1c(F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/c1c(F)ccc(Cl)c1F)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC1Cc2ccc(F)c(n2)CCC(=O)Nc2ccccc2-c2nc1[nH]c2Cl
InChIInChI=1S/C30H23Cl2F3N6O4.C30H24ClF3N6O4.C29H22Cl2FN9O2.C29H24ClF3N6O4/c1-45-30(44)37-15-2-4-17-22(12-15)38-25(43)11-9-21-20(34)7-3-14(36-21)13-23(29-40-27(17)28(32)41-29)39-24(42)10-5-16-19(33)8-6-18(31)26(16)35;1-44-30(43)37-16-2-4-18-23(12-16)38-27(42)11-9-22-21(33)7-3-15(36-22)13-24(29-35-14-25(18)40-29)39-26(41)10-5-17-20(32)8-6-19(31)28(17)34;30-17-6-10-24(41-15-33-39-40-41)16(13-17)5-11-25(42)36-23-14-18-7-8-20(32)22(34-18)9-12-26(43)35-21-4-2-1-3-19(21)27-28(31)38-29(23)37-27;1-13-9-18(32)24(19(33)10-13)28(41)37-22-12-14-4-6-17(31)20(34-14)7-8-23(40)36-21-11-15(35-29(42)43-2)3-5-16(21)25-26(30)39-27(22)38-25/h2-8,10,12,23H,9,11,13H2,1H3,(H,37,44)(H,38,43)(H,39,42)(H,40,41);2-8,10,12,14,24H,9,11,13H2,1H3,(H,35,40)(H,37,43)(H,38,42)(H,39,41);1-8,10-11,13,15,23H,9,12,14H2,(H,35,43)(H,36,42)(H,37,38);3-6,9-11,22H,7-8,12H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)(H,38,39)/b2*10-5+;11-5+;
InChIKeyAWVURCJZNDGFFG-OZVOMBIBSA-N
MW2515.91 g/mol
LogP22.61
Rot. Bonds15

About (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate

(E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate (PubChem CID 157255563) has the molecular formula C118H93Cl6F10N27O14 and a molecular weight of 2515.91 g/mol. Its IUPAC name is (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate.

Molecular Properties

Compound Name(E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
PubChem CID157255563
Molecular FormulaC118H93Cl6F10N27O14
Molecular Weight2515.91 g/mol
Exact Mass2511.54
IUPAC Name(E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/c1c(F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/c1c(F)ccc(Cl)c1F)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC1Cc2ccc(F)c(n2)CCC(=O)Nc2ccccc2-c2nc1[nH]c2Cl
InChIInChI=1S/C30H23Cl2F3N6O4.C30H24ClF3N6O4.C29H22Cl2FN9O2.C29H24ClF3N6O4/c1-45-30(44)37-15-2-4-17-22(12-15)38-25(43)11-9-21-20(34)7-3-14(36-21)13-23(29-40-27(17)28(32)41-29)39-24(42)10-5-16-19(33)8-6-18(31)26(16)35;1-44-30(43)37-16-2-4-18-23(12-16)38-27(42)11-9-22-21(33)7-3-15(36-22)13-24(29-35-14-25(18)40-29)39-26(41)10-5-17-20(32)8-6-19(31)28(17)34;30-17-6-10-24(41-15-33-39-40-41)16(13-17)5-11-25(42)36-23-14-18-7-8-20(32)22(34-18)9-12-26(43)35-21-4-2-1-3-19(21)27-28(31)38-29(23)37-27;1-13-9-18(32)24(19(33)10-13)28(41)37-22-12-14-4-6-17(31)20(34-14)7-8-23(40)36-21-11-15(35-29(42)43-2)3-5-16(21)25-26(30)39-27(22)38-25/h2-8,10,12,23H,9,11,13H2,1H3,(H,37,44)(H,38,43)(H,39,42)(H,40,41);2-8,10,12,14,24H,9,11,13H2,1H3,(H,35,40)(H,37,43)(H,38,42)(H,39,41);1-8,10-11,13,15,23H,9,12,14H2,(H,35,43)(H,36,42)(H,37,38);3-6,9-11,22H,7-8,12H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)(H,38,39)/b2*10-5+;11-5+;
InChIKeyAWVURCJZNDGFFG-OZVOMBIBSA-N
XLogP22.61
TPSA557.67 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms175
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.91
LogP ≤ 522.61
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The IUPAC name of (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate (CID 157255563) is (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate.
What is the SMILES notation for (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The canonical SMILES for (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/c1c(F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)/C=C/c1c(F)ccc(Cl)c1F)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)CC(NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC1Cc2ccc(F)c(n2)CCC(=O)Nc2ccccc2-c2nc1[nH]c2Cl.
What is the InChIKey of (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The InChIKey is AWVURCJZNDGFFG-OZVOMBIBSA-N. The full InChI is InChI=1S/C30H23Cl2F3N6O4.C30H24ClF3N6O4.C29H22Cl2FN9O2.C29H24ClF3N6O4/c1-45-30(44)37-15-2-4-17-22(12-15)38-25(43)11-9-21-20(34)7-3-14(36-21)13-23(29-40-27(17)28(32)41-29)39-24(42)10-5-16-19(33)8-6-18(31)26(16)35;1-44-30(43)37-16-2-4-18-23(12-16)38-27(42)11-9-22-21(33)7-3-15(36-22)13-24(29-35-14-25(18)40-29)39-26(41)10-5-17-20(32)8-6-19(31)28(17)34;30-17-6-10-24(41-15-33-39-40-41)16(13-17)5-11-25(42)36-23-14-18-7-8-20(32)22(34-18)9-12-26(43)35-21-4-2-1-3-19(21)27-28(31)38-29(23)37-27;1-13-9-18(32)24(19(33)10-13)28(41)37-22-12-14-4-6-17(31)20(34-14)7-8-23(40)36-21-11-15(35-29(42)43-2)3-5-16(21)25-26(30)39-27(22)38-25/h2-8,10,12,23H,9,11,13H2,1H3,(H,37,44)(H,38,43)(H,39,42)(H,40,41);2-8,10,12,14,24H,9,11,13H2,1H3,(H,35,40)(H,37,43)(H,38,42)(H,39,41);1-8,10-11,13,15,23H,9,12,14H2,(H,35,43)(H,36,42)(H,37,38);3-6,9-11,22H,7-8,12H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)(H,38,39)/b2*10-5+;11-5+;.
What are the key properties of (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
(E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate has a molecular weight of 2515.91 g/mol, XLogP of 22.61, 15 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8,10,12,18,20-octaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl N-[6-chloro-3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[6-chloro-3-[(2,6-difluoro-4-methylbenzoyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate;methyl N-[3-[[(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate is sourced from PubChem (CID 157255563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).