(1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide

C29H26F3N3O4 — CID 162465967

About (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide

(1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide (PubChem CID 162465967) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
• PubChem CID: 162465967
• Molecular Formula: C29H26F3N3O4
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.19
• IUPAC Name: (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCCC[C@]3(CC2)C1
• InChI: InChI=1S/C29H26F3N3O4/c30-18-12-20(31)19(21(32)13-18)14-33-27(37)23-22-8-10-29-9-4-5-11-34(16-29)28(38)24(35(22)29)26(25(23)36)39-15-17-6-2-1-3-7-17/h1-3,6-7,12-13H,4-5,8-11,14-16H2,(H,33,37)/t29-/m0/s1
• InChIKey: WBYSEORTFWYWBQ-LJAQVGFWSA-N
• XLogP: 4.06
• 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	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?

The IUPAC name of (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide (CID 162465967) is (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide.

What is the SMILES notation for (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?

The canonical SMILES for (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCCC[C@]3(CC2)C1.

What is the InChIKey of (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?

The InChIKey is WBYSEORTFWYWBQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c30-18-12-20(31)19(21(32)13-18)14-33-27(37)23-22-8-10-29-9-4-5-11-34(16-29)28(38)24(35(22)29)26(25(23)36)39-15-17-6-2-1-3-7-17/h1-3,6-7,12-13H,4-5,8-11,14-16H2,(H,33,37)/t29-/m0/s1.

What are the key properties of (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?

(1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 162465967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).