7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C25H19ClN4O2 — CID 122174987

IUPAC7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cc(=O)n3ccccc3n2)C1=O
InChIInChI=1S/C25H19ClN4O2/c1-16-25(32)30(15-19-14-23(31)29-12-6-5-9-22(29)28-19)21-11-10-18(26)13-20(21)24(27-16)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyWPNLABHKENBLSH-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.12
Rot. Bonds3

About 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 122174987) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID122174987
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC Name7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cc(=O)n3ccccc3n2)C1=O
InChIInChI=1S/C25H19ClN4O2/c1-16-25(32)30(15-19-14-23(31)29-12-6-5-9-22(29)28-19)21-11-10-18(26)13-20(21)24(27-16)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3
InChIKeyWPNLABHKENBLSH-UHFFFAOYSA-N
XLogP4.12
TPSA67.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 135986008
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CID 3525606
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 15993350
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870
7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one
CID 20876409
7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143452643
7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
CID 4681858
8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 71131573
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3458256
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 122174987) is 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CC1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cc(=O)n3ccccc3n2)C1=O.
What is the InChIKey of 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is WPNLABHKENBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-16-25(32)30(15-19-14-23(31)29-12-6-5-9-22(29)28-19)21-11-10-18(26)13-20(21)24(27-16)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3.
What are the key properties of 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 442.91 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 122174987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).