1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one

C18H24N2O3 — CID 56817976

IUPAC1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(C(=O)CCC2CCCO2)CCN1
InChIInChI=1S/C18H24N2O3/c21-17-13-16(14-5-2-1-3-6-14)20(11-10-19-17)18(22)9-8-15-7-4-12-23-15/h1-3,5-6,15-16H,4,7-13H2,(H,19,21)
InChIKeyWKDMNIGYOKFKIT-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.04
Rot. Bonds4

About 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one

1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 56817976) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID56817976
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(C(=O)CCC2CCCO2)CCN1
InChIInChI=1S/C18H24N2O3/c21-17-13-16(14-5-2-1-3-6-14)20(11-10-19-17)18(22)9-8-15-7-4-12-23-15/h1-3,5-6,15-16H,4,7-13H2,(H,19,21)
InChIKeyWKDMNIGYOKFKIT-UHFFFAOYSA-N
XLogP2.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(oxolan-2-yl)butanamide
CID 2837669
tert-Butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
CID 19347936
ethyl 3-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 44390928
8-Benzyl-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56865508
N-{1-Benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-YL}oxane-4-carboxamide
CID 91910925
CID 110200219
CID 110200219
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide
CID 110202256
1-(1-Ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 56799059
N-(1-benzyl-4-methylpyrrolidin-3-yl)oxane-4-carboxamide
CID 75507920
1-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,4-diazepan-5-one
CID 94537935
(7S)-1-(2-cyclopentylacetyl)-7-phenyl-1,4-diazepan-5-one
CID 95580414
1-(3-Methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one
CID 131960840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one (CID 56817976) is 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one is O=C1CC(c2ccccc2)N(C(=O)CCC2CCCO2)CCN1.
What is the InChIKey of 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is WKDMNIGYOKFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17-13-16(14-5-2-1-3-6-14)20(11-10-19-17)18(22)9-8-15-7-4-12-23-15/h1-3,5-6,15-16H,4,7-13H2,(H,19,21).
What are the key properties of 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one?
1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 316.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 56817976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).