[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone

C27H27F4N6O2P — CID 170219112

About [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone

[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 170219112) has the molecular formula C27H27F4N6O2P and a molecular weight of 574.52 g/mol. Its IUPAC name is [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

• Compound Name: [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone
• PubChem CID: 170219112
• Molecular Formula: C27H27F4N6O2P
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.19
• IUPAC Name: [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(P3(=O)CCN(C(=O)C4(F)CC4)CC3)c3nccn3c2n1
• InChI: InChI=1S/C27H27F4N6O2P/c1-15(17-4-3-5-18(21(17)28)22(29)30)33-23-19-14-20(25-32-8-9-37(25)24(19)35-16(2)34-23)40(39)12-10-36(11-13-40)26(38)27(31)6-7-27/h3-5,8-9,14-15,22H,6-7,10-13H2,1-2H3,(H,33,34,35)/t15-/m1/s1
• InChIKey: SQMSBQBYDVCGLB-OAHLLOKOSA-N
• XLogP: 5.17
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone?

The IUPAC name of [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone (CID 170219112) is [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone.

What is the SMILES notation for [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone?

The canonical SMILES for [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(P3(=O)CCN(C(=O)C4(F)CC4)CC3)c3nccn3c2n1.

What is the InChIKey of [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone?

The InChIKey is SQMSBQBYDVCGLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27F4N6O2P/c1-15(17-4-3-5-18(21(17)28)22(29)30)33-23-19-14-20(25-32-8-9-37(25)24(19)35-16(2)34-23)40(39)12-10-36(11-13-40)26(38)27(31)6-7-27/h3-5,8-9,14-15,22H,6-7,10-13H2,1-2H3,(H,33,34,35)/t15-/m1/s1.

What are the key properties of [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone?

[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 574.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 170219112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).