5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H22N2O3 — CID 126783693

IUPAC5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)CCC2CCOCC2)c2ccccc2N1
InChIInChI=1S/C17H22N2O3/c20-16-7-10-19(15-4-2-1-3-14(15)18-16)17(21)6-5-13-8-11-22-12-9-13/h1-4,13H,5-12H2,(H,18,20)
InChIKeySNJZCVCLFXYPBA-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.57
Rot. Bonds3

About 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 126783693) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID126783693
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)CCC2CCOCC2)c2ccccc2N1
InChIInChI=1S/C17H22N2O3/c20-16-7-10-19(15-4-2-1-3-14(15)18-16)17(21)6-5-13-8-11-22-12-9-13/h1-4,13H,5-12H2,(H,18,20)
InChIKeySNJZCVCLFXYPBA-UHFFFAOYSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4012967
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4185483
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 42910412
3-(oxan-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 84577370
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
5-(2-fluorobenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 3757029
5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136528692
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119519616
4-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 31038718
1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-2-carboxylic acid
CID 119176060
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948

Frequently Asked Questions

What is the IUPAC name of 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 126783693) is 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CCN(C(=O)CCC2CCOCC2)c2ccccc2N1.
What is the InChIKey of 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is SNJZCVCLFXYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16-7-10-19(15-4-2-1-3-14(15)18-16)17(21)6-5-13-8-11-22-12-9-13/h1-4,13H,5-12H2,(H,18,20).
What are the key properties of 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 126783693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).