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

C15H18ClNO3 — CID 64865742

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
SMILESO=C(c1cc2c(cc1Cl)OCCCO2)C1CCCCN1
InChIInChI=1S/C15H18ClNO3/c16-11-9-14-13(19-6-3-7-20-14)8-10(11)15(18)12-4-1-2-5-17-12/h8-9,12,17H,1-7H2
InChIKeyLQIBVBICRXERSJ-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.83
Rot. Bonds2

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

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone (PubChem CID 64865742) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
PubChem CID64865742
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
SMILESO=C(c1cc2c(cc1Cl)OCCCO2)C1CCCCN1
InChIInChI=1S/C15H18ClNO3/c16-11-9-14-13(19-6-3-7-20-14)8-10(11)15(18)12-4-1-2-5-17-12/h8-9,12,17H,1-7H2
InChIKeyLQIBVBICRXERSJ-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
CID 62587037
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803
[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone
CID 82551487
(2-chloro-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 105396376
(2-amino-5-chloro-3-pyridinyl)-piperidin-2-ylmethanone
CID 116547814
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387275
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
(4-bromo-5-chlorothiophen-2-yl)-piperidin-2-ylmethanone
CID 102827007
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide;hydrochloride
CID 119669203

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone (CID 64865742) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone is O=C(c1cc2c(cc1Cl)OCCCO2)C1CCCCN1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone?
The InChIKey is LQIBVBICRXERSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-11-9-14-13(19-6-3-7-20-14)8-10(11)15(18)12-4-1-2-5-17-12/h8-9,12,17H,1-7H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone has a molecular weight of 295.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 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-2-ylmethanone is sourced from PubChem (CID 64865742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).