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

C31H28ClF2N3O4 — CID 90060624

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

methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate (PubChem CID 90060624) has the molecular formula C31H28ClF2N3O4 and a molecular weight of 580.03 g/mol. Its IUPAC name is methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate
• PubChem CID: 90060624
• Molecular Formula: C31H28ClF2N3O4
• Molecular Weight: 580.03 g/mol
• Exact Mass: 579.17
• IUPAC Name: methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate
• SMILES: COC(=O)c1cccc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
• InChI: InChI=1S/C31H28ClF2N3O4/c1-17-5-3-8-25(37-14-12-19(16-26(37)38)28-22(33)10-9-21(32)29(28)34)24-15-18(11-13-35-24)27-20(31(40)41-2)6-4-7-23(27)36-30(17)39/h4,6-7,9-11,13,15-17,25H,3,5,8,12,14H2,1-2H3,(H,36,39)/t17-,25+/m1/s1
• InChIKey: CXESAZISLSPVSR-NSYGIPOTSA-N
• XLogP: 6.58
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.03
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate?

The IUPAC name of methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate (CID 90060624) is methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate.

What is the SMILES notation for methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate?

The canonical SMILES for methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate is COC(=O)c1cccc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.

What is the InChIKey of methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate?

The InChIKey is CXESAZISLSPVSR-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H28ClF2N3O4/c1-17-5-3-8-25(37-14-12-19(16-26(37)38)28-22(33)10-9-21(32)29(28)34)24-15-18(11-13-35-24)27-20(31(40)41-2)6-4-7-23(27)36-30(17)39/h4,6-7,9-11,13,15-17,25H,3,5,8,12,14H2,1-2H3,(H,36,39)/t17-,25+/m1/s1.

What are the key properties of methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate?

methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate has a molecular weight of 580.03 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate is sourced from PubChem (CID 90060624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).