methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C31H31Cl2F2N5O4 — CID 71260314

IUPACmethyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(C)(c3c(F)ccc(Cl)c3F)CCC1=O)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C31H31Cl2F2N5O4/c1-31(25-20(34)11-10-19(32)26(25)35)13-12-24(42)40(15-14-31)22-6-4-3-5-7-23(41)37-21-16-17(36-30(43)44-2)8-9-18(21)27-28(33)39-29(22)38-27/h3-4,8-11,16,22H,5-7,12-15H2,1-2H3,(H,36,43)(H,37,41)(H,38,39)/b4-3+/t22-,31?/m0/s1
InChIKeyHOSTYFHPLQDYOK-PBUUNSRHSA-N
MW646.52 g/mol
LogP7.53
Rot. Bonds3

About methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 71260314) has the molecular formula C31H31Cl2F2N5O4 and a molecular weight of 646.52 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID71260314
Molecular FormulaC31H31Cl2F2N5O4
Molecular Weight646.52 g/mol
Exact Mass645.17
IUPAC Namemethyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(C)(c3c(F)ccc(Cl)c3F)CCC1=O)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C31H31Cl2F2N5O4/c1-31(25-20(34)11-10-19(32)26(25)35)13-12-24(42)40(15-14-31)22-6-4-3-5-7-23(41)37-21-16-17(36-30(43)44-2)8-9-18(21)27-28(33)39-29(22)38-27/h3-4,8-11,16,22H,5-7,12-15H2,1-2H3,(H,36,43)(H,37,41)(H,38,39)/b4-3+/t22-,31?/m0/s1
InChIKeyHOSTYFHPLQDYOK-PBUUNSRHSA-N
XLogP7.53
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.52
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 71260314) is methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(C)(c3c(F)ccc(Cl)c3F)CCC1=O)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is HOSTYFHPLQDYOK-PBUUNSRHSA-N. The full InChI is InChI=1S/C31H31Cl2F2N5O4/c1-31(25-20(34)11-10-19(32)26(25)35)13-12-24(42)40(15-14-31)22-6-4-3-5-7-23(41)37-21-16-17(36-30(43)44-2)8-9-18(21)27-28(33)39-29(22)38-27/h3-4,8-11,16,22H,5-7,12-15H2,1-2H3,(H,36,43)(H,37,41)(H,38,39)/b4-3+/t22-,31?/m0/s1.
What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 646.52 g/mol, XLogP of 7.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 71260314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).