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

C19H14ClN3O — CID 12569585

IUPAC9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one
SMILESCc1cc(=O)n2c(n1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C19H14ClN3O/c1-12-9-18(24)23-16-8-7-14(20)10-15(16)19(21-11-17(23)22-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyOSFHYSTVWSHJSK-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.55
Rot. Bonds1

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

9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 12569585) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one
PubChem CID12569585
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC Name9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one
SMILESCc1cc(=O)n2c(n1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C19H14ClN3O/c1-12-9-18(24)23-16-8-7-14(20)10-15(16)19(21-11-17(23)22-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyOSFHYSTVWSHJSK-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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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one (CID 12569585) is 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one is Cc1cc(=O)n2c(n1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2.
What is the InChIKey of 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is OSFHYSTVWSHJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c1-12-9-18(24)23-16-8-7-14(20)10-15(16)19(21-11-17(23)22-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one?
9-chloro-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-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-3-methyl-7-phenyl-5H-pyrimido[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 12569585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).