[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride

C24H27ClN2O4 — CID 71828931

IUPAC[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
SMILESCc1ncc(CN2CCCCCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12.Cl
InChIInChI=1S/C24H26N2O4.ClH/c1-16-24-19(18(14-25-16)15-26-8-4-2-3-5-9-26)13-22(30-24)23(27)17-6-7-20-21(12-17)29-11-10-28-20;/h6-7,12-14H,2-5,8-11,15H2,1H3;1H
InChIKeyJRPAXFCMILOZRQ-UHFFFAOYSA-N
MW442.94 g/mol
LogP4.94
Rot. Bonds4

About [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride

[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride (PubChem CID 71828931) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
PubChem CID71828931
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
SMILESCc1ncc(CN2CCCCCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12.Cl
InChIInChI=1S/C24H26N2O4.ClH/c1-16-24-19(18(14-25-16)15-26-8-4-2-3-5-9-26)13-22(30-24)23(27)17-6-7-20-21(12-17)29-11-10-28-20;/h6-7,12-14H,2-5,8-11,15H2,1H3;1H
InChIKeyJRPAXFCMILOZRQ-UHFFFAOYSA-N
XLogP4.94
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone
CID 71708168
4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one
CID 71709741
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
CID 97034694
1-piperidin-1-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2911466
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride
CID 71829012
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methyl-2-pyridinyl)methanone
CID 63840653
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyl-1,2-oxazol-4-yl)methanone
CID 82294568
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 30304866
2,3-dihydro-1,4-benzodioxin-6-yl(1,2,5-thiadiazol-3-yl)methanone
CID 105094160

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
The IUPAC name of [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride (CID 71828931) is [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
The canonical SMILES for [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride is Cc1ncc(CN2CCCCCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12.Cl.
What is the InChIKey of [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
The InChIKey is JRPAXFCMILOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4.ClH/c1-16-24-19(18(14-25-16)15-26-8-4-2-3-5-9-26)13-22(30-24)23(27)17-6-7-20-21(12-17)29-11-10-28-20;/h6-7,12-14H,2-5,8-11,15H2,1H3;1H.
What are the key properties of [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride has a molecular weight of 442.94 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride is sourced from PubChem (CID 71828931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).