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

C21H24N2O2 — CID 166613267

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CC2CCNC2)cc1)N1CCOc2ccccc2C1
InChIInChI=1S/C21H24N2O2/c24-21(23-11-12-25-20-4-2-1-3-19(20)15-23)18-7-5-16(6-8-18)13-17-9-10-22-14-17/h1-8,17,22H,9-15H2
InChIKeyVGXVLHDDXPQJDC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.87
Rot. Bonds3

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

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone (PubChem CID 166613267) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
PubChem CID166613267
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CC2CCNC2)cc1)N1CCOc2ccccc2C1
InChIInChI=1S/C21H24N2O2/c24-21(23-11-12-25-20-4-2-1-3-19(20)15-23)18-7-5-16(6-8-18)13-17-9-10-22-14-17/h1-8,17,22H,9-15H2
InChIKeyVGXVLHDDXPQJDC-UHFFFAOYSA-N
XLogP2.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

morpholin-4-yl-[4-(piperidin-4-ylmethyl)phenyl]methanone;hydrochloride
CID 18539099
[4-(pyrrolidin-3-ylmethyl)phenyl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 166623084
(2,2-diethylmorpholin-4-yl)-[4-[[(3S)-piperidin-3-yl]methyl]phenyl]methanone
CID 95722792
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
(4-methyl-1,4-diazepan-1-yl)-[4-(piperidin-3-ylmethyl)phenyl]methanone
CID 56887195
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride
CID 171711060
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone (CID 166613267) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone is O=C(c1ccc(CC2CCNC2)cc1)N1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone?
The InChIKey is VGXVLHDDXPQJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21(23-11-12-25-20-4-2-1-3-19(20)15-23)18-7-5-16(6-8-18)13-17-9-10-22-14-17/h1-8,17,22H,9-15H2.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone has a molecular weight of 336.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone is sourced from PubChem (CID 166613267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).