N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C29H31ClF3N7O3 — CID 177182042

About N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 177182042) has the molecular formula C29H31ClF3N7O3 and a molecular weight of 620.07 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 177182042
• Molecular Formula: C29H31ClF3N7O3
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: [2H]C1([2H])CCC(c2nc3n4c(c(N5CCN[C@H]6CC[C@@H]65)c(=O)n3n2)C(C)CC4C(=O)Nc2ccc(C(F)(F)F)cc2Cl)=CCO1
• InChI: InChI=1S/C29H31ClF3N7O3/c1-15-13-22(26(41)35-19-5-4-17(14-18(19)30)29(31,32)33)39-23(15)24(38-10-9-34-20-6-7-21(20)38)27(42)40-28(39)36-25(37-40)16-3-2-11-43-12-8-16/h4-5,8,14-15,20-22,34H,2-3,6-7,9-13H2,1H3,(H,35,41)/t15?,20-,21-,22?/m0/s1/i11D2
• InChIKey: VNFMGVYJDXYJRO-SFPCHJIKSA-N
• XLogP: 4.38
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 177182042) is N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is [2H]C1([2H])CCC(c2nc3n4c(c(N5CCN[C@H]6CC[C@@H]65)c(=O)n3n2)C(C)CC4C(=O)Nc2ccc(C(F)(F)F)cc2Cl)=CCO1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is VNFMGVYJDXYJRO-SFPCHJIKSA-N. The full InChI is InChI=1S/C29H31ClF3N7O3/c1-15-13-22(26(41)35-19-5-4-17(14-18(19)30)29(31,32)33)39-23(15)24(38-10-9-34-20-6-7-21(20)38)27(42)40-28(39)36-25(37-40)16-3-2-11-43-12-8-16/h4-5,8,14-15,20-22,34H,2-3,6-7,9-13H2,1H3,(H,35,41)/t15?,20-,21-,22?/m0/s1/i11D2.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 620.07 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 177182042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).