4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one

C20H21ClN2O2 — CID 134701482

IUPAC4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one
SMILESO=C1CC(CN2CCOc3ccc(Cl)cc3C2)CN1c1ccccc1
InChIInChI=1S/C20H21ClN2O2/c21-17-6-7-19-16(11-17)14-22(8-9-25-19)12-15-10-20(24)23(13-15)18-4-2-1-3-5-18/h1-7,11,15H,8-10,12-14H2
InChIKeyCRCXWVOEKFJSEY-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.59
Rot. Bonds3

About 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one

4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one (PubChem CID 134701482) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one
PubChem CID134701482
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one
SMILESO=C1CC(CN2CCOc3ccc(Cl)cc3C2)CN1c1ccccc1
InChIInChI=1S/C20H21ClN2O2/c21-17-6-7-19-16(11-17)14-22(8-9-25-19)12-15-10-20(24)23(13-15)18-4-2-1-3-5-18/h1-7,11,15H,8-10,12-14H2
InChIKeyCRCXWVOEKFJSEY-UHFFFAOYSA-N
XLogP3.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one with MolForge

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 96572962
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
(4R)-1-phenyl-4-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]pyrrolidin-2-one
CID 125173786
4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-phenylpyrrolidin-2-one
CID 118779442
3-(4-benzyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1,3-oxazolidin-2-one
CID 56941756
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
6-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136988396
(4S)-4-[[4-(3-hydroxyphenyl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 125156440
12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene
CID 10554394
4-chloro-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911707
(4S)-4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 125165477
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 118786117

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one (CID 134701482) is 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one is O=C1CC(CN2CCOc3ccc(Cl)cc3C2)CN1c1ccccc1.
What is the InChIKey of 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one?
The InChIKey is CRCXWVOEKFJSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-17-6-7-19-16(11-17)14-22(8-9-25-19)12-15-10-20(24)23(13-15)18-4-2-1-3-5-18/h1-7,11,15H,8-10,12-14H2.
What are the key properties of 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one?
4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one has a molecular weight of 356.85 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 134701482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).