[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid

C31H29BrClFN4O4 — CID 122598084

IUPAC[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(N(C)C(=O)O)cc2NC1=O
InChIInChI=1S/C31H29BrClFN4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-22(32)8-9-23(33)29(28)34)25-14-18(10-12-35-25)21-7-6-20(37(2)31(41)42)16-24(21)36-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,40)(H,41,42)/t17-,26+/m1/s1
InChIKeyHVHWSVLPBICOMU-QUGAMOGWSA-N
MW655.95 g/mol
LogP7.53
Rot. Bonds3

About [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid

[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid (PubChem CID 122598084) has the molecular formula C31H29BrClFN4O4 and a molecular weight of 655.95 g/mol. Its IUPAC name is [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid
PubChem CID122598084
Molecular FormulaC31H29BrClFN4O4
Molecular Weight655.95 g/mol
Exact Mass654.10
IUPAC Name[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(N(C)C(=O)O)cc2NC1=O
InChIInChI=1S/C31H29BrClFN4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-22(32)8-9-23(33)29(28)34)25-14-18(10-12-35-25)21-7-6-20(37(2)31(41)42)16-24(21)36-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,40)(H,41,42)/t17-,26+/m1/s1
InChIKeyHVHWSVLPBICOMU-QUGAMOGWSA-N
XLogP7.53
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid 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 [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid?
The IUPAC name of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid (CID 122598084) is [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid.
What is the SMILES notation for [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid?
The canonical SMILES for [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid is C[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(N(C)C(=O)O)cc2NC1=O.
What is the InChIKey of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid?
The InChIKey is HVHWSVLPBICOMU-QUGAMOGWSA-N. The full InChI is InChI=1S/C31H29BrClFN4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-22(32)8-9-23(33)29(28)34)25-14-18(10-12-35-25)21-7-6-20(37(2)31(41)42)16-24(21)36-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,40)(H,41,42)/t17-,26+/m1/s1.
What are the key properties of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid?
[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid has a molecular weight of 655.95 g/mol, XLogP of 7.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]-methylcarbamic acid is sourced from PubChem (CID 122598084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).