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

C34H31ClF2N6O3 — CID 90060448

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

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 90060448) has the molecular formula C34H31ClF2N6O3 and a molecular weight of 645.11 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• PubChem CID: 90060448
• Molecular Formula: C34H31ClF2N6O3
• Molecular Weight: 645.11 g/mol
• Exact Mass: 644.21
• IUPAC Name: (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• SMILES: C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(Nc3nnc(C4CC4)o3)cc2NC1=O
• InChI: InChI=1S/C34H31ClF2N6O3/c1-18-3-2-4-28(43-14-12-21(16-29(43)44)30-25(36)10-9-24(35)31(30)37)27-15-20(11-13-38-27)23-8-7-22(17-26(23)40-32(18)45)39-34-42-41-33(46-34)19-5-6-19/h7-11,13,15-19,28H,2-6,12,14H2,1H3,(H,39,42)(H,40,45)/t18-,28+/m1/s1
• InChIKey: XRRSNWWFDKBFCV-WRHNGFHOSA-N
• XLogP: 7.80
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.11
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 90060448) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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)-c2ccc(Nc3nnc(C4CC4)o3)cc2NC1=O.

What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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 XRRSNWWFDKBFCV-WRHNGFHOSA-N. The full InChI is InChI=1S/C34H31ClF2N6O3/c1-18-3-2-4-28(43-14-12-21(16-29(43)44)30-25(36)10-9-24(35)31(30)37)27-15-20(11-13-38-27)23-8-7-22(17-26(23)40-32(18)45)39-34-42-41-33(46-34)19-5-6-19/h7-11,13,15-19,28H,2-6,12,14H2,1H3,(H,39,42)(H,40,45)/t18-,28+/m1/s1.

What are the key properties of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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 645.11 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-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 90060448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).