(15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H18ClNO2 — CID 40746941

About (15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 40746941) has the molecular formula C28H18ClNO2 and a molecular weight of 435.91 g/mol. Its IUPAC name is (15S,19S)-1-chloro-17-naphthalen-1-yl-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: (15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 40746941
• Molecular Formula: C28H18ClNO2
• Molecular Weight: 435.91 g/mol
• Exact Mass: 435.10
• IUPAC Name: (15S,19S)-1-chloro-17-naphthalen-1-yl-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]2[C@@H](C(=O)N1c1cccc3ccccc13)C1c3ccccc3C2(Cl)c2ccccc21
• InChI: InChI=1S/C28H18ClNO2/c29-28-20-13-5-3-11-18(20)23(19-12-4-6-14-21(19)28)24-25(28)27(32)30(26(24)31)22-15-7-9-16-8-1-2-10-17(16)22/h1-15,23-25H/t23?,24-,25-,28?/m0/s1
• InChIKey: NEWZKXFPWSBRPF-IOXNAGQWSA-N
• XLogP: 5.59
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.91
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1-chloro-17-naphthalen-1-yl-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 (15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 40746941) is (15S,19S)-1-chloro-17-naphthalen-1-yl-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 (15S,19S)-1-chloro-17-naphthalen-1-yl-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 (15S,19S)-1-chloro-17-naphthalen-1-yl-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]2[C@@H](C(=O)N1c1cccc3ccccc13)C1c3ccccc3C2(Cl)c2ccccc21.

What is the InChIKey of (15S,19S)-1-chloro-17-naphthalen-1-yl-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 NEWZKXFPWSBRPF-IOXNAGQWSA-N. The full InChI is InChI=1S/C28H18ClNO2/c29-28-20-13-5-3-11-18(20)23(19-12-4-6-14-21(19)28)24-25(28)27(32)30(26(24)31)22-15-7-9-16-8-1-2-10-17(16)22/h1-15,23-25H/t23?,24-,25-,28?/m0/s1.

What are the key properties of (15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19S)-1-chloro-17-naphthalen-1-yl-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 435.91 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19S)-1-chloro-17-naphthalen-1-yl-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 40746941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).