1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone

C18H20N2O2 — CID 136526912

IUPAC1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
SMILESCN1CCCN(C(=O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C18H20N2O2/c1-19-12-7-13-20(17-11-6-5-10-16(17)19)18(21)14-22-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3
InChIKeyQSLONWZCENTNNF-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.94
Rot. Bonds3

About 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone

1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone (PubChem CID 136526912) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
PubChem CID136526912
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
SMILESCN1CCCN(C(=O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C18H20N2O2/c1-19-12-7-13-20(17-11-6-5-10-16(17)19)18(21)14-22-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3
InChIKeyQSLONWZCENTNNF-UHFFFAOYSA-N
XLogP2.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenoxy)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 110715131
2-[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-oxoethoxy]acetic acid
CID 63778022
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
1-[(3R)-3-methyl-4-(2-phenoxyacetyl)-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone
CID 95785407
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride
CID 119889126
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
1-(4-ethyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)-2-phenoxyethanone
CID 53071925
2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 730148
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-phenoxyethanone
CID 16623303

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone?
The IUPAC name of 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone (CID 136526912) is 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone is CN1CCCN(C(=O)COc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone?
The InChIKey is QSLONWZCENTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-19-12-7-13-20(17-11-6-5-10-16(17)19)18(21)14-22-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3.
What are the key properties of 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone?
1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone has a molecular weight of 296.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone is sourced from PubChem (CID 136526912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).