1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one

C11H18N2O3 — CID 81448608

IUPAC1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
SMILESCC1CCOC1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H18N2O3/c1-8-3-7-16-10(8)11(15)13-5-2-9(14)12-4-6-13/h8,10H,2-7H2,1H3,(H,12,14)
InChIKeyYNQSYLPGKLQIFV-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.24
Rot. Bonds1

About 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one

1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 81448608) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
PubChem CID81448608
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
SMILESCC1CCOC1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H18N2O3/c1-8-3-7-16-10(8)11(15)13-5-2-9(14)12-4-6-13/h8,10H,2-7H2,1H3,(H,12,14)
InChIKeyYNQSYLPGKLQIFV-UHFFFAOYSA-N
XLogP-0.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3-methyloxolane-2-carbonyl)piperidin-4-one
CID 114499767
1-(oxolane-2-carbonyl)-1,4-diazepan-5-one
CID 60707955
(3,3-dimethylpiperazin-1-yl)-(3-methyloxolan-2-yl)methanone
CID 81462888
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 106740000
(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 124888908
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyloxolan-2-yl)methanone
CID 81448721
1-(2-amino-5-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
CID 65456250
4-(oxetane-2-carbonyl)piperazin-2-one
CID 126989346
(3-methyloxolan-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755754
1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 62045564
1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
CID 95589815
1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one
CID 2129461

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one (CID 81448608) is 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one is CC1CCOC1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is YNQSYLPGKLQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-3-7-16-10(8)11(15)13-5-2-9(14)12-4-6-13/h8,10H,2-7H2,1H3,(H,12,14).
What are the key properties of 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one?
1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 81448608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).