8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one

C17H9ClN4O2 — CID 91136892

IUPAC8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
SMILESO=c1c2occc2nc2c3ccn(-c4ccccc4)c3nc(Cl)n12
InChIInChI=1S/C17H9ClN4O2/c18-17-20-14-11(6-8-21(14)10-4-2-1-3-5-10)15-19-12-7-9-24-13(12)16(23)22(15)17/h1-9H
InChIKeyOTDOVOCQXCLZBL-UHFFFAOYSA-N
MW336.74 g/mol
LogP3.43
Rot. Bonds1

About 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one

8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one (PubChem CID 91136892) has the molecular formula C17H9ClN4O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one.

Molecular Properties

Compound Name8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
PubChem CID91136892
Molecular FormulaC17H9ClN4O2
Molecular Weight336.74 g/mol
Exact Mass336.04
IUPAC Name8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
SMILESO=c1c2occc2nc2c3ccn(-c4ccccc4)c3nc(Cl)n12
InChIInChI=1S/C17H9ClN4O2/c18-17-20-14-11(6-8-21(14)10-4-2-1-3-5-10)15-19-12-7-9-24-13(12)16(23)22(15)17/h1-9H
InChIKeyOTDOVOCQXCLZBL-UHFFFAOYSA-N
XLogP3.43
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
The IUPAC name of 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one (CID 91136892) is 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one.
What is the SMILES notation for 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
The canonical SMILES for 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one is O=c1c2occc2nc2c3ccn(-c4ccccc4)c3nc(Cl)n12.
What is the InChIKey of 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
The InChIKey is OTDOVOCQXCLZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4O2/c18-17-20-14-11(6-8-21(14)10-4-2-1-3-5-10)15-19-12-7-9-24-13(12)16(23)22(15)17/h1-9H.
What are the key properties of 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one?
8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one has a molecular weight of 336.74 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-phenyl-12-oxa-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one is sourced from PubChem (CID 91136892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).