(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol

C15H20ClNO3 — CID 43330491

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
SMILESOC(c1cc2c(cc1Cl)OCCCO2)C1CCCNC1
InChIInChI=1S/C15H20ClNO3/c16-12-8-14-13(19-5-2-6-20-14)7-11(12)15(18)10-3-1-4-17-9-10/h7-8,10,15,17-18H,1-6,9H2
InChIKeyFJRQWTLAGPKETA-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.53
Rot. Bonds2

About (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol (PubChem CID 43330491) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
PubChem CID43330491
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
SMILESOC(c1cc2c(cc1Cl)OCCCO2)C1CCCNC1
InChIInChI=1S/C15H20ClNO3/c16-12-8-14-13(19-5-2-6-20-14)7-11(12)15(18)10-3-1-4-17-9-10/h7-8,10,15,17-18H,1-6,9H2
InChIKeyFJRQWTLAGPKETA-UHFFFAOYSA-N
XLogP2.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxan-4-yl)methanol
CID 62906919
6-chloro-5-[hydroxy(piperidin-3-yl)methyl]-1,3-dihydroindol-2-one
CID 43457516
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol
CID 82248255
2,3-dihydro-1-benzofuran-5-yl(piperidin-3-yl)methanol
CID 43146492
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]piperidine
CID 112565451
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387263
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol (CID 43330491) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol is OC(c1cc2c(cc1Cl)OCCCO2)C1CCCNC1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol?
The InChIKey is FJRQWTLAGPKETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c16-12-8-14-13(19-5-2-6-20-14)7-11(12)15(18)10-3-1-4-17-9-10/h7-8,10,15,17-18H,1-6,9H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol has a molecular weight of 297.78 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol is sourced from PubChem (CID 43330491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).