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

C29H25BrClF2N3O2 — CID 90060447

IUPAC(10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(Br)ccc2NC1=O
InChIInChI=1S/C29H25BrClF2N3O2/c1-16-3-2-4-25(36-12-10-18(14-26(36)37)27-22(32)7-6-21(31)28(27)33)24-13-17(9-11-34-24)20-15-19(30)5-8-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,35,38)/t16-,25+/m1/s1
InChIKeyAEJIUIRHFAEGHI-CPJLOUKISA-N
MW600.89 g/mol
LogP7.56
Rot. Bonds2

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

(10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 90060447) has the molecular formula C29H25BrClF2N3O2 and a molecular weight of 600.89 g/mol. Its IUPAC name is (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID90060447
Molecular FormulaC29H25BrClF2N3O2
Molecular Weight600.89 g/mol
Exact Mass599.08
IUPAC Name(10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(Br)ccc2NC1=O
InChIInChI=1S/C29H25BrClF2N3O2/c1-16-3-2-4-25(36-12-10-18(14-26(36)37)27-22(32)7-6-21(31)28(27)33)24-13-17(9-11-34-24)20-15-19(30)5-8-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,35,38)/t16-,25+/m1/s1
InChIKeyAEJIUIRHFAEGHI-CPJLOUKISA-N
XLogP7.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 90060447) is (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(Br)ccc2NC1=O.
What is the InChIKey of (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is AEJIUIRHFAEGHI-CPJLOUKISA-N. The full InChI is InChI=1S/C29H25BrClF2N3O2/c1-16-3-2-4-25(36-12-10-18(14-26(36)37)27-22(32)7-6-21(31)28(27)33)24-13-17(9-11-34-24)20-15-19(30)5-8-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,35,38)/t16-,25+/m1/s1.
What are the key properties of (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 600.89 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 90060447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).