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

C27H18Cl2N4O5 — CID 98507146

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

(1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98507146) has the molecular formula C27H18Cl2N4O5 and a molecular weight of 549.37 g/mol. Its IUPAC name is (1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-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,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98507146
• Molecular Formula: C27H18Cl2N4O5
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.07
• IUPAC Name: (1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
• InChI: InChI=1S/C27H18Cl2N4O5/c28-15-5-7-16(8-6-15)32-26(35)21-22(27(32)36)24(31-12-11-14-3-1-2-4-18(14)23(21)31)25(34)30-20-13-17(33(37)38)9-10-19(20)29/h1-13,21-24H,(H,30,34)/t21-,22-,23+,24+/m0/s1
• InChIKey: FNXRVTBRAAEYRE-CJRSTVEYSA-N
• XLogP: 5.06
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-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,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98507146) is (1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-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,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-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,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.

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

The InChIKey is FNXRVTBRAAEYRE-CJRSTVEYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O5/c28-15-5-7-16(8-6-15)32-26(35)21-22(27(32)36)24(31-12-11-14-3-1-2-4-18(14)23(21)31)25(34)30-20-13-17(33(37)38)9-10-19(20)29/h1-13,21-24H,(H,30,34)/t21-,22-,23+,24+/m0/s1.

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

(1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-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 549.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-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 98507146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).