methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate

C29H28ClF2N7O4 — CID 71260309

IUPACmethyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)NC1=O)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C29H28ClF2N7O4/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/h7-10,13,19,22H,2-6,11-12H2,1H3,(H,34,42)(H,35,40)(H,36,38)(H,37,41)/t19-,22+/m1/s1
InChIKeyBFQNVTLYQHNMJH-KNQAVFIVSA-N
MW612.04 g/mol
LogP6.16
Rot. Bonds3

About methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate

methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate (PubChem CID 71260309) has the molecular formula C29H28ClF2N7O4 and a molecular weight of 612.04 g/mol. Its IUPAC name is methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate
PubChem CID71260309
Molecular FormulaC29H28ClF2N7O4
Molecular Weight612.04 g/mol
Exact Mass611.19
IUPAC Namemethyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)NC1=O)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C29H28ClF2N7O4/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/h7-10,13,19,22H,2-6,11-12H2,1H3,(H,34,42)(H,35,40)(H,36,38)(H,37,41)/t19-,22+/m1/s1
InChIKeyBFQNVTLYQHNMJH-KNQAVFIVSA-N
XLogP6.16
TPSA152.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-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-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate (CID 71260309) is methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[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-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate?
The InChIKey is BFQNVTLYQHNMJH-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H28ClF2N7O4/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/h7-10,13,19,22H,2-6,11-12H2,1H3,(H,34,42)(H,35,40)(H,36,38)(H,37,41)/t19-,22+/m1/s1.
What are the key properties of methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate?
methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate has a molecular weight of 612.04 g/mol, XLogP of 6.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(15S)-15-[(4R)-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),3,5,16-pentaen-5-yl]carbamate is sourced from PubChem (CID 71260309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).