(3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C31H32F2N4O4 — CID 140802638

About (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 140802638) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

• Compound Name: (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
• PubChem CID: 140802638
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
• SMILES: C[C@H]1CC(Cc2ccc(F)cc2F)N(C2CCC2)[C@@H]2Cn3cc(C(N)=O)c(=O)c(OCc4ccccc4)c3C(=O)N12
• InChI: InChI=1S/C31H32F2N4O4/c1-18-12-23(13-20-10-11-21(32)14-25(20)33)37(22-8-5-9-22)26-16-35-15-24(30(34)39)28(38)29(27(35)31(40)36(18)26)41-17-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-15,18,22-23,26H,5,8-9,12-13,16-17H2,1H3,(H2,34,39)/t18-,23?,26+/m0/s1
• InChIKey: XDBPPZGUOQUMTR-BTCHQWDBSA-N
• XLogP: 3.84
• TPSA: 97.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The IUPAC name of (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 140802638) is (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

What is the SMILES notation for (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The canonical SMILES for (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C[C@H]1CC(Cc2ccc(F)cc2F)N(C2CCC2)[C@@H]2Cn3cc(C(N)=O)c(=O)c(OCc4ccccc4)c3C(=O)N12.

What is the InChIKey of (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The InChIKey is XDBPPZGUOQUMTR-BTCHQWDBSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-18-12-23(13-20-10-11-21(32)14-25(20)33)37(22-8-5-9-22)26-16-35-15-24(30(34)39)28(38)29(27(35)31(40)36(18)26)41-17-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-15,18,22-23,26H,5,8-9,12-13,16-17H2,1H3,(H2,34,39)/t18-,23?,26+/m0/s1.

What are the key properties of (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

(3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-4-cyclobutyl-5-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 140802638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).