1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

C17H26N2O — CID 72905849

IUPAC1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
SMILESCN1CCCN(CC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C17H26N2O/c1-18-8-4-9-19(11-10-18)14-15-7-12-20-17-6-3-2-5-16(17)13-15/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyLQIXSXFYDYYHIA-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.27
Rot. Bonds2

About 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane (PubChem CID 72905849) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
PubChem CID72905849
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
SMILESCN1CCCN(CC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C17H26N2O/c1-18-8-4-9-19(11-10-18)14-15-7-12-20-17-6-3-2-5-16(17)13-15/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyLQIXSXFYDYYHIA-UHFFFAOYSA-N
XLogP2.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
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-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276179
1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 72938207
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271
6-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 97284141

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane (CID 72905849) is 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane is CN1CCCN(CC2CCOc3ccccc3C2)CC1.
What is the InChIKey of 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane?
The InChIKey is LQIXSXFYDYYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-18-8-4-9-19(11-10-18)14-15-7-12-20-17-6-3-2-5-16(17)13-15/h2-3,5-6,15H,4,7-14H2,1H3.
What are the key properties of 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane?
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane has a molecular weight of 274.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 72905849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).