(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol

C17H25NO2 — CID 82248255

IUPAC(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol
SMILESCc1cc2c(c(C(O)C3CCCNC3)c1)OCCCC2
InChIInChI=1S/C17H25NO2/c1-12-9-13-5-2-3-8-20-17(13)15(10-12)16(19)14-6-4-7-18-11-14/h9-10,14,16,18-19H,2-8,11H2,1H3
InChIKeyIPVKVJDKZOWBSW-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.74
Rot. Bonds2

About (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol

(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol (PubChem CID 82248255) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol.

Molecular Properties

Compound Name(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol
PubChem CID82248255
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol
SMILESCc1cc2c(c(C(O)C3CCCNC3)c1)OCCCC2
InChIInChI=1S/C17H25NO2/c1-12-9-13-5-2-3-8-20-17(13)15(10-12)16(19)14-6-4-7-18-11-14/h9-10,14,16,18-19H,2-8,11H2,1H3
InChIKeyIPVKVJDKZOWBSW-UHFFFAOYSA-N
XLogP2.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol
CID 82246205
2-amino-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanol
CID 82242261
2-amino-2-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-ol
CID 82244780
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine
CID 82245842
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
CID 43330491
(8-methyl-3,4-dihydro-2H-chromen-6-yl)-pyrrolidin-2-ylmethanol
CID 82244497
(4-methylphenyl)-piperidin-3-ylmethanol
CID 43146496
(4-fluoro-2-methylphenyl)-piperidin-3-ylmethanol
CID 80560290
2,3-dihydro-1-benzofuran-5-yl(piperidin-3-yl)methanol
CID 43146492
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
(2S)-2-(6-methyl-3,4-dihydro-2H-chromen-8-yl)pyrrolidine
CID 66518877
(4-fluoro-3-methylphenyl)-piperidin-3-ylmethanol
CID 79023931

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol?
The IUPAC name of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol (CID 82248255) is (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol.
What is the SMILES notation for (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol?
The canonical SMILES for (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol is Cc1cc2c(c(C(O)C3CCCNC3)c1)OCCCC2.
What is the InChIKey of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol?
The InChIKey is IPVKVJDKZOWBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-9-13-5-2-3-8-20-17(13)15(10-12)16(19)14-6-4-7-18-11-14/h9-10,14,16,18-19H,2-8,11H2,1H3.
What are the key properties of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol?
(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol has a molecular weight of 275.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol is sourced from PubChem (CID 82248255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).