1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine

C19H28N2O — CID 97276179

IUPAC1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
SMILESc1ccc2c(c1)C[C@@H](CN1CC(N3CCCCC3)C1)CCO2
InChIInChI=1S/C19H28N2O/c1-4-9-21(10-5-1)18-14-20(15-18)13-16-8-11-22-19-7-3-2-6-17(19)12-16/h2-3,6-7,16,18H,1,4-5,8-15H2/t16-/m0/s1
InChIKeyKRWUIGNVINROBL-INIZCTEOSA-N
MW300.45 g/mol
LogP2.80
Rot. Bonds3

About 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine

1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine (PubChem CID 97276179) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
PubChem CID97276179
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
SMILESc1ccc2c(c1)C[C@@H](CN1CC(N3CCCCC3)C1)CCO2
InChIInChI=1S/C19H28N2O/c1-4-9-21(10-5-1)18-14-20(15-18)13-16-8-11-22-19-7-3-2-6-17(19)12-16/h2-3,6-7,16,18H,1,4-5,8-15H2/t16-/m0/s1
InChIKeyKRWUIGNVINROBL-INIZCTEOSA-N
XLogP2.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine with MolForge

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Related Compounds

1-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
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
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154900197
1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 72938207

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine?
The IUPAC name of 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine (CID 97276179) is 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine.
What is the SMILES notation for 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine?
The canonical SMILES for 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine is c1ccc2c(c1)C[C@@H](CN1CC(N3CCCCC3)C1)CCO2.
What is the InChIKey of 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine?
The InChIKey is KRWUIGNVINROBL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O/c1-4-9-21(10-5-1)18-14-20(15-18)13-16-8-11-22-19-7-3-2-6-17(19)12-16/h2-3,6-7,16,18H,1,4-5,8-15H2/t16-/m0/s1.
What are the key properties of 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine?
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine has a molecular weight of 300.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine is sourced from PubChem (CID 97276179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).