(1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C23H19N3O4 — CID 98225305

About (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98225305) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98225305
• Molecular Formula: C23H19N3O4
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.14
• IUPAC Name: (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(N)=O)cc1
• InChI: InChI=1S/C23H19N3O4/c1-12(27)13-6-8-15(9-7-13)26-22(29)17-18(23(26)30)20(21(24)28)25-11-10-14-4-2-3-5-16(14)19(17)25/h2-11,17-20H,1H3,(H2,24,28)/t17-,18-,19+,20+/m1/s1
• InChIKey: CDAIJJBBUPFJTH-ZRNYENFQSA-N
• XLogP: 1.89
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98225305) is (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(N)=O)cc1.

What is the InChIKey of (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is CDAIJJBBUPFJTH-ZRNYENFQSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-12(27)13-6-8-15(9-7-13)26-22(29)17-18(23(26)30)20(21(24)28)25-11-10-14-4-2-3-5-16(14)19(17)25/h2-11,17-20H,1H3,(H2,24,28)/t17-,18-,19+,20+/m1/s1.

What are the key properties of (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 98225305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).