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

C24H17ClN4O2 — CID 20854354

IUPAC7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C24H17ClN4O2/c25-17-9-10-20-19(12-17)24(16-6-2-1-3-7-16)26-14-23(31)29(20)15-18-13-22(30)28-11-5-4-8-21(28)27-18/h1-13H,14-15H2
InChIKeyXSFRHDZSFXTXND-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.73
Rot. Bonds3

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

7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 20854354) has the molecular formula C24H17ClN4O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID20854354
Molecular FormulaC24H17ClN4O2
Molecular Weight428.88 g/mol
Exact Mass428.10
IUPAC Name7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C24H17ClN4O2/c25-17-9-10-20-19(12-17)24(16-6-2-1-3-7-16)26-14-23(31)29(20)15-18-13-22(30)28-11-5-4-8-21(28)27-18/h1-13H,14-15H2
InChIKeyXSFRHDZSFXTXND-UHFFFAOYSA-N
XLogP3.73
TPSA67.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Ro 5-4864
CID 1688
Prazepam
CID 4890
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369
Flurazepam Hydrochloride
CID 14434
Chlorodiazepam
CID 76168
Tetrazepam
CID 25215
Flurazepam Monohydrochloride
CID 37368
Flutoprazepam
CID 3400

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 20854354) is 7-chloro-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-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is XSFRHDZSFXTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2/c25-17-9-10-20-19(12-17)24(16-6-2-1-3-7-16)26-14-23(31)29(20)15-18-13-22(30)28-11-5-4-8-21(28)27-18/h1-13H,14-15H2.
What are the key properties of 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 428.88 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20854354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).