1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one

C15H22N2O — CID 55178426

IUPAC1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C15H22N2O/c1-2-3-4-9-15(18)17-11-10-16-12-13-7-5-6-8-14(13)17/h5-8,16H,2-4,9-12H2,1H3
InChIKeyFLTZSZXDUXBCEA-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.70
Rot. Bonds4

About 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one

1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one (PubChem CID 55178426) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
PubChem CID55178426
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C15H22N2O/c1-2-3-4-9-15(18)17-11-10-16-12-13-7-5-6-8-14(13)17/h5-8,16H,2-4,9-12H2,1H3
InChIKeyFLTZSZXDUXBCEA-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521224
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 79163104
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
CID 23574254
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
2-(3-hydroxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63100746
2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 103557265
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one (CID 55178426) is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one is CCCCCC(=O)N1CCNCc2ccccc21.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one?
The InChIKey is FLTZSZXDUXBCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-3-4-9-15(18)17-11-10-16-12-13-7-5-6-8-14(13)17/h5-8,16H,2-4,9-12H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one?
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one has a molecular weight of 246.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one is sourced from PubChem (CID 55178426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).