4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C15H11ClN4O — CID 123527555

IUPAC4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESO=C1NCC(c2ccccc2)n2c1cc1cnc(Cl)nc12
InChIInChI=1S/C15H11ClN4O/c16-15-18-7-10-6-11-14(21)17-8-12(20(11)13(10)19-15)9-4-2-1-3-5-9/h1-7,12H,8H2,(H,17,21)
InChIKeyOKWIROKWYTYUMJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.42
Rot. Bonds1

About 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 123527555) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID123527555
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESO=C1NCC(c2ccccc2)n2c1cc1cnc(Cl)nc12
InChIInChI=1S/C15H11ClN4O/c16-15-18-7-10-6-11-14(21)17-8-12(20(11)13(10)19-15)9-4-2-1-3-5-9/h1-7,12H,8H2,(H,17,21)
InChIKeyOKWIROKWYTYUMJ-UHFFFAOYSA-N
XLogP2.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Related Compounds

4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 123320954
(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 155088176
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(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 123527555) is 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is O=C1NCC(c2ccccc2)n2c1cc1cnc(Cl)nc12.
What is the InChIKey of 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is OKWIROKWYTYUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c16-15-18-7-10-6-11-14(21)17-8-12(20(11)13(10)19-15)9-4-2-1-3-5-9/h1-7,12H,8H2,(H,17,21).
What are the key properties of 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 298.73 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-13-phenyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 123527555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).