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

C16H20ClN3O3 — CID 45240536

IUPAC3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
SMILESCN1CCNC(=O)C1CC(=O)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C16H20ClN3O3/c1-19-5-4-18-16(22)13(19)9-15(21)20-6-7-23-14-3-2-12(17)8-11(14)10-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,22)
InChIKeyIIAVRCQACMUGNH-UHFFFAOYSA-N
MW337.81 g/mol
LogP0.88
Rot. Bonds2

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

3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one (PubChem CID 45240536) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
PubChem CID45240536
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
SMILESCN1CCNC(=O)C1CC(=O)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C16H20ClN3O3/c1-19-5-4-18-16(22)13(19)9-15(21)20-6-7-23-14-3-2-12(17)8-11(14)10-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,22)
InChIKeyIIAVRCQACMUGNH-UHFFFAOYSA-N
XLogP0.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45228410
1-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]piperidin-2-one
CID 72873021
6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 90652139
(3R)-4-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 95728262
7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126430087
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone
CID 134067438
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 45198853
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one?
The IUPAC name of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one (CID 45240536) is 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one?
The canonical SMILES for 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one is CN1CCNC(=O)C1CC(=O)N1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one?
The InChIKey is IIAVRCQACMUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-19-5-4-18-16(22)13(19)9-15(21)20-6-7-23-14-3-2-12(17)8-11(14)10-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,22).
What are the key properties of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one?
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one has a molecular weight of 337.81 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 45240536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).