6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C16H20ClNO4 — CID 78810988

IUPAC6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H20ClNO4/c17-13-8-10(9-14-15(13)22-7-1-6-21-14)16(20)18-11-2-4-12(19)5-3-11/h8-9,11-12,19H,1-7H2,(H,18,20)
InChIKeyOPLLXXJITDGHSR-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.53
Rot. Bonds2

About 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 78810988) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID78810988
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H20ClNO4/c17-13-8-10(9-14-15(13)22-7-1-6-21-14)16(20)18-11-2-4-12(19)5-3-11/h8-9,11-12,19H,1-7H2,(H,18,20)
InChIKeyOPLLXXJITDGHSR-UHFFFAOYSA-N
XLogP2.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 78810988) is 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(NC1CCC(O)CC1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is OPLLXXJITDGHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c17-13-8-10(9-14-15(13)22-7-1-6-21-14)16(20)18-11-2-4-12(19)5-3-11/h8-9,11-12,19H,1-7H2,(H,18,20).
What are the key properties of 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 325.79 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 6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 78810988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).