1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one

C18H22ClNO3 — CID 68518370

IUPAC1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Cl)c2c(c1)OCCCO2)N1CCCCCC1
InChIInChI=1S/C18H22ClNO3/c19-15-12-14(13-16-18(15)23-11-5-10-22-16)6-7-17(21)20-8-3-1-2-4-9-20/h6-7,12-13H,1-5,8-11H2
InChIKeyVMAPBHYGEGLWFV-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.92
Rot. Bonds2

About 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one

1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one (PubChem CID 68518370) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
PubChem CID68518370
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Cl)c2c(c1)OCCCO2)N1CCCCCC1
InChIInChI=1S/C18H22ClNO3/c19-15-12-14(13-16-18(15)23-11-5-10-22-16)6-7-17(21)20-8-3-1-2-4-9-20/h6-7,12-13H,1-5,8-11H2
InChIKeyVMAPBHYGEGLWFV-UHFFFAOYSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9207297
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226690
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949866
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632686

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one (CID 68518370) is 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one is O=C(C=Cc1cc(Cl)c2c(c1)OCCCO2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one?
The InChIKey is VMAPBHYGEGLWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-15-12-14(13-16-18(15)23-11-5-10-22-16)6-7-17(21)20-8-3-1-2-4-9-20/h6-7,12-13H,1-5,8-11H2.
What are the key properties of 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one?
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one has a molecular weight of 335.83 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one is sourced from PubChem (CID 68518370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).