(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C16H15BrN2O — CID 115311188

IUPAC(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCNc2ccccc21
InChIInChI=1S/C16H15BrN2O/c17-13-8-6-12(7-9-13)16(20)19-11-3-10-18-14-4-1-2-5-15(14)19/h1-2,4-9,18H,3,10-11H2
InChIKeyXSVZLUSSBSRAKH-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.91
Rot. Bonds1

About (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311188) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311188
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCNc2ccccc21
InChIInChI=1S/C16H15BrN2O/c17-13-8-6-12(7-9-13)16(20)19-11-3-10-18-14-4-1-2-5-15(14)19/h1-2,4-9,18H,3,10-11H2
InChIKeyXSVZLUSSBSRAKH-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107940166
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311188) is (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is O=C(c1ccc(Br)cc1)N1CCCNc2ccccc21.
What is the InChIKey of (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is XSVZLUSSBSRAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-13-8-6-12(7-9-13)16(20)19-11-3-10-18-14-4-1-2-5-15(14)19/h1-2,4-9,18H,3,10-11H2.
What are the key properties of (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 331.21 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).