(1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C28H21Cl2N3O4 — CID 98171572

About (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98171572) has the molecular formula C28H21Cl2N3O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-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,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98171572
• Molecular Formula: C28H21Cl2N3O4
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.09
• IUPAC Name: (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C28H21Cl2N3O4/c1-37-20-8-6-18(7-9-20)31-26(34)25-23-22(24-21-5-3-2-4-15(21)10-11-32(24)25)27(35)33(28(23)36)19-13-16(29)12-17(30)14-19/h2-14,22-25H,1H3,(H,31,34)/t22-,23+,24-,25-/m0/s1
• InChIKey: CMQFWLSIKUZOSE-NDBXHCKUSA-N
• XLogP: 5.16
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.16
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,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-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,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98171572) is (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-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,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-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,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1.

What is the InChIKey of (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is CMQFWLSIKUZOSE-NDBXHCKUSA-N. The full InChI is InChI=1S/C28H21Cl2N3O4/c1-37-20-8-6-18(7-9-20)31-26(34)25-23-22(24-21-5-3-2-4-15(21)10-11-32(24)25)27(35)33(28(23)36)19-13-16(29)12-17(30)14-19/h2-14,22-25H,1H3,(H,31,34)/t22-,23+,24-,25-/m0/s1.

What are the key properties of (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-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 534.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-14-(3,5-dichlorophenyl)-N-(4-methoxyphenyl)-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 98171572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).