4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

C19H17ClN4O — CID 657822

IUPAC4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2
InChIInChI=1S/C19H17ClN4O/c20-15-7-4-3-6-13(15)11-23-12-22-17-14(10-21)16-8-2-1-5-9-24(16)18(17)19(23)25/h3-4,6-7,12H,1-2,5,8-9,11H2
InChIKeyBLKOYZFXPHZLKO-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.50
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 657822) has the molecular formula C19H17ClN4O and a molecular weight of 352.82 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID657822
Molecular FormulaC19H17ClN4O
Molecular Weight352.82 g/mol
Exact Mass352.11
IUPAC Name4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2
InChIInChI=1S/C19H17ClN4O/c20-15-7-4-3-6-13(15)11-23-12-22-17-14(10-21)16-8-2-1-5-9-24(16)18(17)19(23)25/h3-4,6-7,12H,1-2,5,8-9,11H2
InChIKeyBLKOYZFXPHZLKO-UHFFFAOYSA-N
XLogP3.50
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 657822) is 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is BLKOYZFXPHZLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c20-15-7-4-3-6-13(15)11-23-12-22-17-14(10-21)16-8-2-1-5-9-24(16)18(17)19(23)25/h3-4,6-7,12H,1-2,5,8-9,11H2.
What are the key properties of 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 352.82 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 657822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).