8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H14ClN3O — CID 11484819

IUPAC8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1
InChIInChI=1S/C20H14ClN3O/c21-16-4-5-17-19(11-16)24-20(25)12-18(23-17)15-3-1-2-14(10-15)13-6-8-22-9-7-13/h1-11H,12H2,(H,24,25)
InChIKeyQWFYXUVFCJKYON-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.86
Rot. Bonds2

About 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11484819) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11484819
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1
InChIInChI=1S/C20H14ClN3O/c21-16-4-5-17-19(11-16)24-20(25)12-18(23-17)15-3-1-2-14(10-15)13-6-8-22-9-7-13/h1-11H,12H2,(H,24,25)
InChIKeyQWFYXUVFCJKYON-UHFFFAOYSA-N
XLogP4.86
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11484819) is 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1.
What is the InChIKey of 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is QWFYXUVFCJKYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-16-4-5-17-19(11-16)24-20(25)12-18(23-17)15-3-1-2-14(10-15)13-6-8-22-9-7-13/h1-11H,12H2,(H,24,25).
What are the key properties of 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 347.81 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-pyridin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11484819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).