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

C18H20N2O — CID 64851593

IUPAC(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1cccc(C(=O)N2CCCNc3ccccc32)c1C
InChIInChI=1S/C18H20N2O/c1-13-7-5-8-15(14(13)2)18(21)20-12-6-11-19-16-9-3-4-10-17(16)20/h3-5,7-10,19H,6,11-12H2,1-2H3
InChIKeyFKRKOHONGBUYID-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.77
Rot. Bonds1

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

(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 64851593) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID64851593
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1cccc(C(=O)N2CCCNc3ccccc32)c1C
InChIInChI=1S/C18H20N2O/c1-13-7-5-8-15(14(13)2)18(21)20-12-6-11-19-16-9-3-4-10-17(16)20/h3-5,7-10,19H,6,11-12H2,1-2H3
InChIKeyFKRKOHONGBUYID-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
6-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)-1H-pyridin-2-one
CID 104772907
3,4-dihydro-2H-quinolin-1-yl-(2,3-dimethylphenyl)methanone
CID 47097545
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311204
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 64851593) is (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is Cc1cccc(C(=O)N2CCCNc3ccccc32)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is FKRKOHONGBUYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-7-5-8-15(14(13)2)18(21)20-12-6-11-19-16-9-3-4-10-17(16)20/h3-5,7-10,19H,6,11-12H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 280.37 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 64851593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).