1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone

C17H24N2O2 — CID 97281274

IUPAC1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2CCOc3ccccc3C2)CC1
InChIInChI=1S/C17H24N2O2/c1-14(20)19-9-7-18(8-10-19)13-15-6-11-21-17-5-3-2-4-16(17)12-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1
InChIKeyCOSYVXTYONABNR-OAHLLOKOSA-N
MW288.39 g/mol
LogP1.79
Rot. Bonds2

About 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 97281274) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID97281274
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2CCOc3ccccc3C2)CC1
InChIInChI=1S/C17H24N2O2/c1-14(20)19-9-7-18(8-10-19)13-15-6-11-21-17-5-3-2-4-16(17)12-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1
InChIKeyCOSYVXTYONABNR-OAHLLOKOSA-N
XLogP1.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271
N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 72911547
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276179
1-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
N,N-dimethyl-5-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 97285403

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone (CID 97281274) is 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@@H]2CCOc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is COSYVXTYONABNR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14(20)19-9-7-18(8-10-19)13-15-6-11-21-17-5-3-2-4-16(17)12-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 288.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97281274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).