12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

C26H16ClNO2 — CID 2868274

IUPAC12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1ccc3ccccc3c1-2
InChIInChI=1S/C26H16ClNO2/c27-17-12-9-16(10-13-17)25-24-23(19-7-3-4-8-21(19)30-26(24)29)22-18-6-2-1-5-15(18)11-14-20(22)28-25/h1-14,25,28H
InChIKeyUWGHVTMJSFNNNN-UHFFFAOYSA-N
MW409.87 g/mol
LogP6.78
Rot. Bonds1

About 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (PubChem CID 2868274) has the molecular formula C26H16ClNO2 and a molecular weight of 409.87 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.

Molecular Properties

Compound Name12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
PubChem CID2868274
Molecular FormulaC26H16ClNO2
Molecular Weight409.87 g/mol
Exact Mass409.09
IUPAC Name12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1ccc3ccccc3c1-2
InChIInChI=1S/C26H16ClNO2/c27-17-12-9-16(10-13-17)25-24-23(19-7-3-4-8-21(19)30-26(24)29)22-18-6-2-1-5-15(18)11-14-20(22)28-25/h1-14,25,28H
InChIKeyUWGHVTMJSFNNNN-UHFFFAOYSA-N
XLogP6.78
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The IUPAC name of 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (CID 2868274) is 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.
What is the SMILES notation for 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The canonical SMILES for 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is O=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1ccc3ccccc3c1-2.
What is the InChIKey of 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The InChIKey is UWGHVTMJSFNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO2/c27-17-12-9-16(10-13-17)25-24-23(19-7-3-4-8-21(19)30-26(24)29)22-18-6-2-1-5-15(18)11-14-20(22)28-25/h1-14,25,28H.
What are the key properties of 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one has a molecular weight of 409.87 g/mol, XLogP of 6.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is sourced from PubChem (CID 2868274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).