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

C29H26BrClFN3O2 — CID 90060445

IUPAC(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C29H26BrClFN3O2/c1-17-5-4-8-25(24-15-18(11-13-33-24)20-6-2-3-7-23(20)34-29(17)37)35-14-12-19(16-26(35)36)27-21(30)9-10-22(31)28(27)32/h2-3,6-7,9-11,13,15-17,25H,4-5,8,12,14H2,1H3,(H,34,37)/t17-,25+/m1/s1
InChIKeyMUMWTBPFGOZRHX-NSYGIPOTSA-N
MW582.90 g/mol
LogP7.42
Rot. Bonds2

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

(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 90060445) has the molecular formula C29H26BrClFN3O2 and a molecular weight of 582.90 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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
PubChem CID90060445
Molecular FormulaC29H26BrClFN3O2
Molecular Weight582.90 g/mol
Exact Mass581.09
IUPAC Name(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C29H26BrClFN3O2/c1-17-5-4-8-25(24-15-18(11-13-33-24)20-6-2-3-7-23(20)34-29(17)37)35-14-12-19(16-26(35)36)27-21(30)9-10-22(31)28(27)32/h2-3,6-7,9-11,13,15-17,25H,4-5,8,12,14H2,1H3,(H,34,37)/t17-,25+/m1/s1
InChIKeyMUMWTBPFGOZRHX-NSYGIPOTSA-N
XLogP7.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one 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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 90060445) is (10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.
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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The InChIKey is MUMWTBPFGOZRHX-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H26BrClFN3O2/c1-17-5-4-8-25(24-15-18(11-13-33-24)20-6-2-3-7-23(20)34-29(17)37)35-14-12-19(16-26(35)36)27-21(30)9-10-22(31)28(27)32/h2-3,6-7,9-11,13,15-17,25H,4-5,8,12,14H2,1H3,(H,34,37)/t17-,25+/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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 582.90 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 90060445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).