2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide

C29H23ClN4O3 — CID 40826006

About 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide

2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide (PubChem CID 40826006) has the molecular formula C29H23ClN4O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
• PubChem CID: 40826006
• Molecular Formula: C29H23ClN4O3
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.15
• IUPAC Name: 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
• SMILES: C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O
• InChI: InChI=1S/C29H23ClN4O3/c1-2-14-31-27(35)20-11-4-6-13-23(20)34-28(36)24-16-21-19-10-3-5-12-22(19)32-25(21)26(33(24)29(34)37)17-8-7-9-18(30)15-17/h2-13,15,24,26,32H,1,14,16H2,(H,31,35)/t24-,26+/m0/s1
• InChIKey: YFTBNKYGEBZLJH-AZGAKELHSA-N
• XLogP: 5.22
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?

The IUPAC name of 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide (CID 40826006) is 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?

The canonical SMILES for 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O.

What is the InChIKey of 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?

The InChIKey is YFTBNKYGEBZLJH-AZGAKELHSA-N. The full InChI is InChI=1S/C29H23ClN4O3/c1-2-14-31-27(35)20-11-4-6-13-23(20)34-28(36)24-16-21-19-10-3-5-12-22(19)32-25(21)26(33(24)29(34)37)17-8-7-9-18(30)15-17/h2-13,15,24,26,32H,1,14,16H2,(H,31,35)/t24-,26+/m0/s1.

What are the key properties of 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide?

2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide has a molecular weight of 510.98 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 40826006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).