(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide

C27H22F3N3O4 — CID 90328177

About (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide

(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide (PubChem CID 90328177) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 90328177
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• IUPAC Name: (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CC(C3)[C@H]1C2
• InChI: InChI=1S/C27H22F3N3O4/c28-16-8-20(29)18(21(30)9-16)10-31-26(35)19-11-32-12-22-15-6-17(7-15)33(22)27(36)23(32)25(24(19)34)37-13-14-4-2-1-3-5-14/h1-5,8-9,11,15,17,22H,6-7,10,12-13H2,(H,31,35)/t15?,17?,22-/m1/s1
• InChIKey: AFFOIKNUSTZDBV-SGHZUCRHSA-N
• XLogP: 3.39
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide (CID 90328177) is (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CC(C3)[C@H]1C2.

What is the InChIKey of (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is AFFOIKNUSTZDBV-SGHZUCRHSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c28-16-8-20(29)18(21(30)9-16)10-31-26(35)19-11-32-12-22-15-6-17(7-15)33(22)27(36)23(32)25(24(19)34)37-13-14-4-2-1-3-5-14/h1-5,8-9,11,15,17,22H,6-7,10,12-13H2,(H,31,35)/t15?,17?,22-/m1/s1.

What are the key properties of (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide?

(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 90328177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).