17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H18ClNO2 — CID 3111643

IUPAC17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1c(Cl)cccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C25H18ClNO2/c1-13-18(26)11-6-12-19(13)27-24(28)22-20-14-7-2-3-8-15(14)21(23(22)25(27)29)17-10-5-4-9-16(17)20/h2-12,20-23H,1H3
InChIKeyMQZKLWYPDQKPEV-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.05
Rot. Bonds1

About 17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3111643) has the molecular formula C25H18ClNO2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 17-(3-chloro-2-methylphenyl)-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 Name17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3111643
Molecular FormulaC25H18ClNO2
Molecular Weight399.88 g/mol
Exact Mass399.10
IUPAC Name17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1c(Cl)cccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C25H18ClNO2/c1-13-18(26)11-6-12-19(13)27-24(28)22-20-14-7-2-3-8-15(14)21(23(22)25(27)29)17-10-5-4-9-16(17)20/h2-12,20-23H,1H3
InChIKeyMQZKLWYPDQKPEV-UHFFFAOYSA-N
XLogP5.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-chloro-2-methylphenyl)-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 17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3111643) is 17-(3-chloro-2-methylphenyl)-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 17-(3-chloro-2-methylphenyl)-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 17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1c(Cl)cccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 17-(3-chloro-2-methylphenyl)-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 MQZKLWYPDQKPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO2/c1-13-18(26)11-6-12-19(13)27-24(28)22-20-14-7-2-3-8-15(14)21(23(22)25(27)29)17-10-5-4-9-16(17)20/h2-12,20-23H,1H3.
What are the key properties of 17-(3-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(3-chloro-2-methylphenyl)-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 399.88 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-chloro-2-methylphenyl)-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 3111643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).