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

C28H21ClN4O6 — CID 6588070

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

(1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 6588070) has the molecular formula C28H21ClN4O6 and a molecular weight of 544.95 g/mol. Its IUPAC name is (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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: (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 6588070
• Molecular Formula: C28H21ClN4O6
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.11
• IUPAC Name: (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H21ClN4O6/c1-39-21-9-5-4-8-19(21)32-27(35)22-23(28(32)36)25(31-13-12-15-6-2-3-7-17(15)24(22)31)26(34)30-16-10-11-18(29)20(14-16)33(37)38/h2-14,22-25H,1H3,(H,30,34)/t22-,23-,24-,25+/m1/s1
• InChIKey: RNFZWLJSTLRXID-VPBXCIAMSA-N
• XLogP: 4.41
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.95
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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 (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 6588070) is (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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 (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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 (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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 RNFZWLJSTLRXID-VPBXCIAMSA-N. The full InChI is InChI=1S/C28H21ClN4O6/c1-39-21-9-5-4-8-19(21)32-27(35)22-23(28(32)36)25(31-13-12-15-6-2-3-7-17(15)24(22)31)26(34)30-16-10-11-18(29)20(14-16)33(37)38/h2-14,22-25H,1H3,(H,30,34)/t22-,23-,24-,25+/m1/s1.

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

(1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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 544.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-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 6588070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).