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

C16H14BrClN2O — CID 107940166

IUPAC(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCCNc2ccccc21
InChIInChI=1S/C16H14BrClN2O/c17-12-8-11(9-13(18)10-12)16(21)20-7-3-6-19-14-4-1-2-5-15(14)20/h1-2,4-5,8-10,19H,3,6-7H2
InChIKeyTWYGPYNVBBFXSJ-UHFFFAOYSA-N
MW365.66 g/mol
LogP4.56
Rot. Bonds1

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

(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 107940166) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID107940166
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCCNc2ccccc21
InChIInChI=1S/C16H14BrClN2O/c17-12-8-11(9-13(18)10-12)16(21)20-7-3-6-19-14-4-1-2-5-15(14)20/h1-2,4-5,8-10,19H,3,6-7H2
InChIKeyTWYGPYNVBBFXSJ-UHFFFAOYSA-N
XLogP4.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107939860
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
(4-amino-2,3-dihydroindol-1-yl)-(3-bromo-5-chlorophenyl)methanone
CID 107937533
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311204
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 107940166) is (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is O=C(c1cc(Cl)cc(Br)c1)N1CCCNc2ccccc21.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is TWYGPYNVBBFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c17-12-8-11(9-13(18)10-12)16(21)20-7-3-6-19-14-4-1-2-5-15(14)20/h1-2,4-5,8-10,19H,3,6-7H2.
What are the key properties of (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 365.66 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 107940166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).