(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C24H28N2O3 — CID 26274628

IUPAC(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCCC4)cc3C2)c1
InChIInChI=1S/C24H28N2O3/c1-2-13-28-22-7-5-6-20(16-22)24(27)26-12-14-29-23-9-8-19(15-21(23)18-26)17-25-10-3-4-11-25/h2,5-9,15-16H,1,3-4,10-14,17-18H2
InChIKeyWYMPJTYYXCZHHG-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.88
Rot. Bonds6

About (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 26274628) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID26274628
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCCC4)cc3C2)c1
InChIInChI=1S/C24H28N2O3/c1-2-13-28-22-7-5-6-20(16-22)24(27)26-12-14-29-23-9-8-19(15-21(23)18-26)17-25-10-3-4-11-25/h2,5-9,15-16H,1,3-4,10-14,17-18H2
InChIKeyWYMPJTYYXCZHHG-UHFFFAOYSA-N
XLogP3.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone
CID 28697164
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
furan-3-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340226
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 133073630
pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213967
pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530

Frequently Asked Questions

What is the IUPAC name of (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 26274628) is (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCCC4)cc3C2)c1.
What is the InChIKey of (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WYMPJTYYXCZHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-2-13-28-22-7-5-6-20(16-22)24(27)26-12-14-29-23-9-8-19(15-21(23)18-26)17-25-10-3-4-11-25/h2,5-9,15-16H,1,3-4,10-14,17-18H2.
What are the key properties of (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 392.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enoxyphenyl)-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 26274628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).