4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one

C17H20N2O3 — CID 131946642

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(C(=O)N2CCOc3ccccc3C2)CC1=O
InChIInChI=1S/C17H20N2O3/c1-2-7-18-12-14(10-16(18)20)17(21)19-8-9-22-15-6-4-3-5-13(15)11-19/h2-6,14H,1,7-12H2
InChIKeyCISHBDUAINTSAO-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.44
Rot. Bonds3

About 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one

4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 131946642) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID131946642
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(C(=O)N2CCOc3ccccc3C2)CC1=O
InChIInChI=1S/C17H20N2O3/c1-2-7-18-12-14(10-16(18)20)17(21)19-8-9-22-15-6-4-3-5-13(15)11-19/h2-6,14H,1,7-12H2
InChIKeyCISHBDUAINTSAO-UHFFFAOYSA-N
XLogP1.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
[(1R,3S)-3-aminocyclopentyl]-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 124515765
4-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-1-prop-2-enylpyrrolidin-2-one
CID 74250324
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
1-prop-2-enyl-4-(4-pyridin-4-yloxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 50972094
2-cyclopropyl-9-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128373
(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl chloride
CID 94075728
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(2-aminocyclopentyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 64824026
(4S)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97275458
4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 43071881
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
CID 81235633

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one (CID 131946642) is 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC(C(=O)N2CCOc3ccccc3C2)CC1=O.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is CISHBDUAINTSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-7-18-12-14(10-16(18)20)17(21)19-8-9-22-15-6-4-3-5-13(15)11-19/h2-6,14H,1,7-12H2.
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one?
4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 300.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 131946642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).