methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C29H26ClF2N7O4 — CID 71260359

IUPACmethyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@@H](c3c(F)ccc(Cl)c3F)NC1=O)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C29H26ClF2N7O4/c1-43-29(42)34-15-7-8-16-20(13-15)35-23(40)6-4-2-3-5-22(27-36-21(14-33)26(16)38-27)39-12-11-19(37-28(39)41)24-18(31)10-9-17(30)25(24)32/h2-3,7-10,13,19,22H,4-6,11-12H2,1H3,(H,34,42)(H,35,40)(H,36,38)(H,37,41)/b3-2+/t19-,22-/m0/s1
InChIKeyLYFCRDMTAGXERV-FRJDPYNMSA-N
MW610.02 g/mol
LogP5.93
Rot. Bonds3

About methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 71260359) has the molecular formula C29H26ClF2N7O4 and a molecular weight of 610.02 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
PubChem CID71260359
Molecular FormulaC29H26ClF2N7O4
Molecular Weight610.02 g/mol
Exact Mass609.17
IUPAC Namemethyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@@H](c3c(F)ccc(Cl)c3F)NC1=O)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C29H26ClF2N7O4/c1-43-29(42)34-15-7-8-16-20(13-15)35-23(40)6-4-2-3-5-22(27-36-21(14-33)26(16)38-27)39-12-11-19(37-28(39)41)24-18(31)10-9-17(30)25(24)32/h2-3,7-10,13,19,22H,4-6,11-12H2,1H3,(H,34,42)(H,35,40)(H,36,38)(H,37,41)/b3-2+/t19-,22-/m0/s1
InChIKeyLYFCRDMTAGXERV-FRJDPYNMSA-N
XLogP5.93
TPSA152.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.02
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 71260359) is methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@@H](c3c(F)ccc(Cl)c3F)NC1=O)c1nc(C#N)c-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The InChIKey is LYFCRDMTAGXERV-FRJDPYNMSA-N. The full InChI is InChI=1S/C29H26ClF2N7O4/c1-43-29(42)34-15-7-8-16-20(13-15)35-23(40)6-4-2-3-5-22(27-36-21(14-33)26(16)38-27)39-12-11-19(37-28(39)41)24-18(31)10-9-17(30)25(24)32/h2-3,7-10,13,19,22H,4-6,11-12H2,1H3,(H,34,42)(H,35,40)(H,36,38)(H,37,41)/b3-2+/t19-,22-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 610.02 g/mol, XLogP of 5.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 71260359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).