(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C16H14ClFN2O — CID 115311204

IUPAC(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCCNc2ccccc21
InChIInChI=1S/C16H14ClFN2O/c17-11-5-3-6-12(18)15(11)16(21)20-10-4-9-19-13-7-1-2-8-14(13)20/h1-3,5-8,19H,4,9-10H2
InChIKeyKINXGGBNCBWGTN-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.94
Rot. Bonds1

About (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311204) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311204
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCCNc2ccccc21
InChIInChI=1S/C16H14ClFN2O/c17-11-5-3-6-12(18)15(11)16(21)20-10-4-9-19-13-7-1-2-8-14(13)20/h1-3,5-8,19H,4,9-10H2
InChIKeyKINXGGBNCBWGTN-UHFFFAOYSA-N
XLogP3.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107940166
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
N-(3-fluorophenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxamide
CID 64851405
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311204) is (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is O=C(c1c(F)cccc1Cl)N1CCCNc2ccccc21.
What is the InChIKey of (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is KINXGGBNCBWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-11-5-3-6-12(18)15(11)16(21)20-10-4-9-19-13-7-1-2-8-14(13)20/h1-3,5-8,19H,4,9-10H2.
What are the key properties of (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 304.75 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).