(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C29H18ClN3O5 — CID 126093893

About (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126093893) has the molecular formula C29H18ClN3O5 and a molecular weight of 523.93 g/mol. Its IUPAC name is (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126093893
• Molecular Formula: C29H18ClN3O5
• Molecular Weight: 523.93 g/mol
• Exact Mass: 523.09
• IUPAC Name: (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
• InChI: InChI=1S/C29H18ClN3O5/c30-22-11-9-15(33(36)37)13-21(22)23-12-10-16(38-23)14-31-32-28(34)26-24-17-5-1-2-6-18(17)25(27(26)29(32)35)20-8-4-3-7-19(20)24/h1-14,24-27H/b31-14-/t24?,25?,26-,27-/m1/s1
• InChIKey: BKFAHEXWLGWURX-KMZFAHPDSA-N
• XLogP: 5.73
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.93
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126093893) is (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.

What is the InChIKey of (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is BKFAHEXWLGWURX-KMZFAHPDSA-N. The full InChI is InChI=1S/C29H18ClN3O5/c30-22-11-9-15(33(36)37)13-21(22)23-12-10-16(38-23)14-31-32-28(34)26-24-17-5-1-2-6-18(17)25(27(26)29(32)35)20-8-4-3-7-19(20)24/h1-14,24-27H/b31-14-/t24?,25?,26-,27-/m1/s1.

What are the key properties of (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 523.93 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126093893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).