(10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C28H25F3N4O5 — CID 164928552

About (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 164928552) has the molecular formula C28H25F3N4O5 and a molecular weight of 554.53 g/mol. Its IUPAC name is (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 164928552
• Molecular Formula: C28H25F3N4O5
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.18
• IUPAC Name: (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: C[C@@H]1C(=O)C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C28H25F3N4O5/c1-15-8-23(36)16(2)35-14-33(15)28(39)24-26(40-13-17-6-4-3-5-7-17)25(37)20(12-34(24)35)27(38)32-11-19-21(30)9-18(29)10-22(19)31/h3-7,9-10,12,15-16H,8,11,13-14H2,1-2H3,(H,32,38)/t15-,16+/m0/s1
• InChIKey: ZCADGZWWAFQUNQ-JKSUJKDBSA-N
• XLogP: 2.88
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 164928552) is (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@@H]1C(=O)C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.

What is the InChIKey of (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is ZCADGZWWAFQUNQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H25F3N4O5/c1-15-8-23(36)16(2)35-14-33(15)28(39)24-26(40-13-17-6-4-3-5-7-17)25(37)20(12-34(24)35)27(38)32-11-19-21(30)9-18(29)10-22(19)31/h3-7,9-10,12,15-16H,8,11,13-14H2,1-2H3,(H,32,38)/t15-,16+/m0/s1.

What are the key properties of (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-10,13-dimethyl-5,8,12-trioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 164928552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).