9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one

C18H16BrN3O — CID 3515999

IUPAC9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one
SMILESO=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1
InChIInChI=1S/C18H16BrN3O/c19-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)22-11-17(23)20-9-8-16(22)21-15/h1-7,10,18H,8-9,11H2,(H,20,23)
InChIKeyBJKUVAVJXSIUGS-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.40
Rot. Bonds1

About 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one

9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one (PubChem CID 3515999) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one.

Molecular Properties

Compound Name9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one
PubChem CID3515999
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one
SMILESO=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1
InChIInChI=1S/C18H16BrN3O/c19-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)22-11-17(23)20-9-8-16(22)21-15/h1-7,10,18H,8-9,11H2,(H,20,23)
InChIKeyBJKUVAVJXSIUGS-UHFFFAOYSA-N
XLogP3.40
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one with MolForge

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Related Compounds

7-bromo-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 2769705
2-(6-Bromo-2-methyl-4-phenyl-3,4-dihydroquinazolin-3-yl)acetohydrazide
CID 2870196
7-bromo-5-phenyl-4-propionyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 2857771
7-bromo-4-cyclopentyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635767
2-(6-bromo-2,4-diphenylquinazolin-3(4H)-yl)acetohydrazide
CID 2870396
7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
CID 13450737
7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
CID 13450738
N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)-3,4-dihydroquinazolin-3-yl]acetamide hydrochloride
CID 45265426
N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
CID 45265559
7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762
7-bromo-5-phenyl-4-(2-piperidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2952465
7-bromo-5-phenyl-4-[2-(pyrrolidin-1-yl)acetyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 2953149

Frequently Asked Questions

What is the IUPAC name of 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one?
The IUPAC name of 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one (CID 3515999) is 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one.
What is the SMILES notation for 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one?
The canonical SMILES for 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one is O=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1.
What is the InChIKey of 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one?
The InChIKey is BJKUVAVJXSIUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O/c19-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)22-11-17(23)20-9-8-16(22)21-15/h1-7,10,18H,8-9,11H2,(H,20,23).
What are the key properties of 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one?
9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one has a molecular weight of 370.25 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-11-phenyl-3,4,5,11-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-2-one is sourced from PubChem (CID 3515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).