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

C16H14BrClN2O — CID 107939860

IUPAC(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCNCc2ccccc21
InChIInChI=1S/C16H14BrClN2O/c17-13-7-12(8-14(18)9-13)16(21)20-6-5-19-10-11-3-1-2-4-15(11)20/h1-4,7-9,19H,5-6,10H2
InChIKeyRCLWPDNXGCWYCC-UHFFFAOYSA-N
MW365.66 g/mol
LogP3.85
Rot. Bonds1

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

(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 107939860) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID107939860
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCNCc2ccccc21
InChIInChI=1S/C16H14BrClN2O/c17-13-7-12(8-14(18)9-13)16(21)20-6-5-19-10-11-3-1-2-4-15(11)20/h1-4,7-9,19H,5-6,10H2
InChIKeyRCLWPDNXGCWYCC-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63851022
(4-amino-2,3-dihydroindol-1-yl)-(3-bromo-5-chlorophenyl)methanone
CID 107937533
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63100676
(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 115737094
(3-bromo-5-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 103826910
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101003
(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521196
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 107939860) is (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is O=C(c1cc(Cl)cc(Br)c1)N1CCNCc2ccccc21.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is RCLWPDNXGCWYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c17-13-7-12(8-14(18)9-13)16(21)20-6-5-19-10-11-3-1-2-4-15(11)20/h1-4,7-9,19H,5-6,10H2.
What are the key properties of (3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 365.66 g/mol, XLogP of 3.85, 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)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 107939860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).