9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one

C19H14ClN3O — CID 12569601

IUPAC9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
SMILESCc1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H14ClN3O/c1-12-9-18(24)22-17-11-21-19(13-5-3-2-4-6-13)15-10-14(20)7-8-16(15)23(12)17/h2-10H,11H2,1H3
InChIKeyAGKCEXFDBNQHOU-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.55
Rot. Bonds1

About 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one

9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one (PubChem CID 12569601) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one.

Molecular Properties

Compound Name9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
PubChem CID12569601
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC Name9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
SMILESCc1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H14ClN3O/c1-12-9-18(24)22-17-11-21-19(13-5-3-2-4-6-13)15-10-14(20)7-8-16(15)23(12)17/h2-10H,11H2,1H3
InChIKeyAGKCEXFDBNQHOU-UHFFFAOYSA-N
XLogP3.55
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diazepam
CID 3016
Nordiazepam
CID 2997
Flurazepam
CID 3393
Ro 5-4864
CID 1688
Prazepam
CID 4890
Halazepam
CID 31640
Pinazepam
CID 40391
Medazepam
CID 4041
Fludiazepam
CID 3369
Flurazepam Hydrochloride
CID 14434
Chlorodiazepam
CID 76168
Tetrazepam
CID 25215

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The IUPAC name of 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one (CID 12569601) is 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one.
What is the SMILES notation for 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The canonical SMILES for 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one is Cc1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The InChIKey is AGKCEXFDBNQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c1-12-9-18(24)22-17-11-21-19(13-5-3-2-4-6-13)15-10-14(20)7-8-16(15)23(12)17/h2-10H,11H2,1H3.
What are the key properties of 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one has a molecular weight of 335.79 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one is sourced from PubChem (CID 12569601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).