(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)methyl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C35H32ClF2N5O3 — CID 161098529

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)methyl]-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)methyl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 161098529) has the molecular formula C35H32ClF2N5O3 and a molecular weight of 644.12 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)methyl]-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)methyl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• PubChem CID: 161098529
• Molecular Formula: C35H32ClF2N5O3
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.22
• 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)methyl]-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(Cc3nnc(C4CC4)o3)cc2NC1=O
• InChI: InChI=1S/C35H32ClF2N5O3/c1-19-3-2-4-29(43-14-12-23(18-31(43)44)32-26(37)10-9-25(36)33(32)38)28-17-22(11-13-39-28)24-8-5-20(15-27(24)40-34(19)45)16-30-41-42-35(46-30)21-6-7-21/h5,8-11,13,15,17-19,21,29H,2-4,6-7,12,14,16H2,1H3,(H,40,45)/t19-,29+/m1/s1
• InChIKey: UICSASDUUZMUDO-XBBWARJSSA-N
• XLogP: 7.65
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)methyl]-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)methyl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 161098529) 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)methyl]-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)methyl]-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)methyl]-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(Cc3nnc(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)methyl]-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 UICSASDUUZMUDO-XBBWARJSSA-N. The full InChI is InChI=1S/C35H32ClF2N5O3/c1-19-3-2-4-29(43-14-12-23(18-31(43)44)32-26(37)10-9-25(36)33(32)38)28-17-22(11-13-39-28)24-8-5-20(15-27(24)40-34(19)45)16-30-41-42-35(46-30)21-6-7-21/h5,8-11,13,15,17-19,21,29H,2-4,6-7,12,14,16H2,1H3,(H,40,45)/t19-,29+/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)methyl]-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)methyl]-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 644.12 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)methyl]-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 161098529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).