(1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide

C29H26F3N3O4 — CID 155155413

About (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide

(1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide (PubChem CID 155155413) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
• PubChem CID: 155155413
• Molecular Formula: C29H26F3N3O4
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.19
• IUPAC Name: (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@H]3CC[C@H](C3)[C@H]2C1
• InChI: InChI=1S/C29H26F3N3O4/c30-19-9-22(31)20(23(32)10-19)11-33-28(37)21-13-35-24-14-34(12-17-6-7-18(24)8-17)29(38)25(35)27(26(21)36)39-15-16-4-2-1-3-5-16/h1-5,9-10,13,17-18,24H,6-8,11-12,14-15H2,(H,33,37)/t17-,18+,24+/m0/s1
• InChIKey: YHPYYBQRKKUFHJ-HOOSLVGPSA-N
• XLogP: 4.20
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

The IUPAC name of (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide (CID 155155413) is (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

The canonical SMILES for (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@H]3CC[C@H](C3)[C@H]2C1.

What is the InChIKey of (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

The InChIKey is YHPYYBQRKKUFHJ-HOOSLVGPSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c30-19-9-22(31)20(23(32)10-19)11-33-28(37)21-13-35-24-14-34(12-17-6-7-18(24)8-17)29(38)25(35)27(26(21)36)39-15-16-4-2-1-3-5-16/h1-5,9-10,13,17-18,24H,6-8,11-12,14-15H2,(H,33,37)/t17-,18+,24+/m0/s1.

What are the key properties of (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide?

(1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155155413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).