(1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C30H21ClN4O3 — CID 98156258

About (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98156258) has the molecular formula C30H21ClN4O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98156258
• Molecular Formula: C30H21ClN4O3
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.13
• IUPAC Name: (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21
• InChI: InChI=1S/C30H21ClN4O3/c31-19-12-14-20(15-13-19)33-28(36)27-25-24(26-22-10-4-2-7-18(22)16-32-35(26)27)29(37)34(30(25)38)23-11-5-8-17-6-1-3-9-21(17)23/h1-16,24-27H,(H,33,36)/t24-,25+,26-,27-/m1/s1
• InChIKey: XGUMJIGBSNEWKF-HVWQDESWSA-N
• XLogP: 5.01
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	5.01
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 (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98156258) is (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21.

What is the InChIKey of (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is XGUMJIGBSNEWKF-HVWQDESWSA-N. The full InChI is InChI=1S/C30H21ClN4O3/c31-19-12-14-20(15-13-19)33-28(36)27-25-24(26-22-10-4-2-7-18(22)16-32-35(26)27)29(37)34(30(25)38)23-11-5-8-17-6-1-3-9-21(17)23/h1-16,24-27H,(H,33,36)/t24-,25+,26-,27-/m1/s1.

What are the key properties of (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 98156258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).