(10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

C31H27ClF2N2O4 — CID 118236088

About (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

(10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (PubChem CID 118236088) has the molecular formula C31H27ClF2N2O4 and a molecular weight of 565.02 g/mol. Its IUPAC name is (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.

Molecular Properties

• Compound Name: (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
• PubChem CID: 118236088
• Molecular Formula: C31H27ClF2N2O4
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.16
• IUPAC Name: (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
• SMILES: C[C@@H]1CCC[C@@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cccc(c2)-c2cc(C(=O)O)ccc2NC1=O
• InChI: InChI=1S/C31H27ClF2N2O4/c1-17-4-2-7-26(36-13-12-20(16-27(36)37)28-24(33)10-9-23(32)29(28)34)19-6-3-5-18(14-19)22-15-21(31(39)40)8-11-25(22)35-30(17)38/h3,5-6,8-11,14-17,26H,2,4,7,12-13H2,1H3,(H,35,38)(H,39,40)/t17-,26-/m1/s1
• InChIKey: VNKIWRSSMQDOEY-WGDIFIGCSA-N
• XLogP: 7.10
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
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,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?

The IUPAC name of (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (CID 118236088) is (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.

What is the SMILES notation for (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?

The canonical SMILES for (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is C[C@@H]1CCC[C@@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cccc(c2)-c2cc(C(=O)O)ccc2NC1=O.

What is the InChIKey of (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?

The InChIKey is VNKIWRSSMQDOEY-WGDIFIGCSA-N. The full InChI is InChI=1S/C31H27ClF2N2O4/c1-17-4-2-7-26(36-13-12-20(16-27(36)37)28-24(33)10-9-23(32)29(28)34)19-6-3-5-18(14-19)22-15-21(31(39)40)8-11-25(22)35-30(17)38/h3,5-6,8-11,14-17,26H,2,4,7,12-13H2,1H3,(H,35,38)(H,39,40)/t17-,26-/m1/s1.

What are the key properties of (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?

(10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid has a molecular weight of 565.02 g/mol, XLogP of 7.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,14R)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 118236088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).