8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C20H15ClN4O — CID 22317537

IUPAC8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1nccc(-c2cccc(C3=Nc4ccc(Cl)cc4NC(=O)C3)c2)n1
InChIInChI=1S/C20H15ClN4O/c1-12-22-8-7-16(23-12)13-3-2-4-14(9-13)18-11-20(26)25-19-10-15(21)5-6-17(19)24-18/h2-10H,11H2,1H3,(H,25,26)
InChIKeyFYGRHJHARIDIFG-UHFFFAOYSA-N
MW362.82 g/mol
LogP4.57
Rot. Bonds2

About 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317537) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317537
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1nccc(-c2cccc(C3=Nc4ccc(Cl)cc4NC(=O)C3)c2)n1
InChIInChI=1S/C20H15ClN4O/c1-12-22-8-7-16(23-12)13-3-2-4-14(9-13)18-11-20(26)25-19-10-15(21)5-6-17(19)24-18/h2-10H,11H2,1H3,(H,25,26)
InChIKeyFYGRHJHARIDIFG-UHFFFAOYSA-N
XLogP4.57
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317487
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317894
4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118577234
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
8-chloro-4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317526
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818
8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317570
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53323293
4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317780
8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317358

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317537) is 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1nccc(-c2cccc(C3=Nc4ccc(Cl)cc4NC(=O)C3)c2)n1.
What is the InChIKey of 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is FYGRHJHARIDIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-12-22-8-7-16(23-12)13-3-2-4-14(9-13)18-11-20(26)25-19-10-15(21)5-6-17(19)24-18/h2-10H,11H2,1H3,(H,25,26).
What are the key properties of 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 362.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).