4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H18N2O3 — CID 65365324

IUPAC4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C2CCCCO2)Cc2ccccc2N1
InChIInChI=1S/C15H18N2O3/c18-14-10-17(15(19)13-7-3-4-8-20-13)9-11-5-1-2-6-12(11)16-14/h1-2,5-6,13H,3-4,7-10H2,(H,16,18)
InChIKeyXPLJOMJWUZTGCA-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.54
Rot. Bonds1

About 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365324) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365324
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C2CCCCO2)Cc2ccccc2N1
InChIInChI=1S/C15H18N2O3/c18-14-10-17(15(19)13-7-3-4-8-20-13)9-11-5-1-2-6-12(11)16-14/h1-2,5-6,13H,3-4,7-10H2,(H,16,18)
InChIKeyXPLJOMJWUZTGCA-UHFFFAOYSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-methyloxolane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 81331115
4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 166310592
(3,4-dihydroxypyrrolidin-1-yl)-(oxan-2-yl)methanone
CID 106671015
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 79403349
4-(2-chlorofuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 106688413
1'-(oxolane-2-carbonyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70753038
4-(8-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 166302964
(3,3-diphenylpiperidin-1-yl)-(oxan-2-yl)methanone
CID 118773107
(3,3-diphenylpiperidin-1-yl)-[(2S)-oxan-2-yl]methanone
CID 125170830
4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
CID 103872787
oxolan-2-yl(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)methanone
CID 86284648
6-methyl-4-(oxolane-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 167847220

Frequently Asked Questions

What is the IUPAC name of 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365324) is 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)C2CCCCO2)Cc2ccccc2N1.
What is the InChIKey of 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XPLJOMJWUZTGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-10-17(15(19)13-7-3-4-8-20-13)9-11-5-1-2-6-12(11)16-14/h1-2,5-6,13H,3-4,7-10H2,(H,16,18).
What are the key properties of 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 274.32 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).