(10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one

C30H27BrClF2N3O2 — CID 144566678

About (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one

(10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one (PubChem CID 144566678) has the molecular formula C30H27BrClF2N3O2 and a molecular weight of 614.92 g/mol. Its IUPAC name is (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one.

Molecular Properties

• Compound Name: (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one
• PubChem CID: 144566678
• Molecular Formula: C30H27BrClF2N3O2
• Molecular Weight: 614.92 g/mol
• Exact Mass: 613.09
• IUPAC Name: (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one
• SMILES: C[C@@H]1CCCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(Br)cc2NC1=O
• InChI: InChI=1S/C30H27BrClF2N3O2/c1-17-4-2-3-5-26(37-13-11-19(15-27(37)38)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(31)16-24(21)36-30(17)39/h6-10,12,14-17,26H,2-5,11,13H2,1H3,(H,36,39)/t17-,26+/m1/s1
• InChIKey: KDHGAJFJEFAJAY-QUGAMOGWSA-N
• XLogP: 7.95
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one?

The IUPAC name of (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one (CID 144566678) is (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one.

What is the SMILES notation for (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one?

The canonical SMILES for (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one is C[C@@H]1CCCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(Br)cc2NC1=O.

What is the InChIKey of (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one?

The InChIKey is KDHGAJFJEFAJAY-QUGAMOGWSA-N. The full InChI is InChI=1S/C30H27BrClF2N3O2/c1-17-4-2-3-5-26(37-13-11-19(15-27(37)38)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(31)16-24(21)36-30(17)39/h6-10,12,14-17,26H,2-5,11,13H2,1H3,(H,36,39)/t17-,26+/m1/s1.

What are the key properties of (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one?

(10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one has a molecular weight of 614.92 g/mol, XLogP of 7.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one is sourced from PubChem (CID 144566678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).