4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one

C26H28N2O3 — CID 71709741

IUPAC4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3cc4c(CN5CCCCCC5)cnc(C)c4o3)c2cc1C
InChIInChI=1S/C26H28N2O3/c1-16-10-21-22(13-25(29)30-23(21)11-17(16)2)24-12-20-19(14-27-18(3)26(20)31-24)15-28-8-6-4-5-7-9-28/h10-14H,4-9,15H2,1-3H3
InChIKeyZCPDLONOGCANMK-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.90
Rot. Bonds3

About 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one

4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one (PubChem CID 71709741) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one
PubChem CID71709741
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3cc4c(CN5CCCCCC5)cnc(C)c4o3)c2cc1C
InChIInChI=1S/C26H28N2O3/c1-16-10-21-22(13-25(29)30-23(21)11-17(16)2)24-12-20-19(14-27-18(3)26(20)31-24)15-28-8-6-4-5-7-9-28/h10-14H,4-9,15H2,1-3H3
InChIKeyZCPDLONOGCANMK-UHFFFAOYSA-N
XLogP5.90
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-4-[7-methyl-4-(morpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]chromen-2-one
CID 71705186
4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
CID 71825485
7-methyl-4-[7-methyl-4-(piperidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]chromen-2-one
CID 71703081
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
6,7-dimethyl-4-[7-methyl-4-[(2-methylpropylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;hydrochloride
CID 71825978
7-methyl-4-[7-methyl-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one
CID 71705009
4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 71825554
4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
CID 71825553
4-[4-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7-methylchromen-2-one
CID 97266324
(4-bromophenyl)-[7-methyl-4-(piperidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone
CID 71704801
4-[4-[(2-methoxyethylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7-methylchromen-2-one
CID 71827296
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one (CID 71709741) is 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(-c3cc4c(CN5CCCCCC5)cnc(C)c4o3)c2cc1C.
What is the InChIKey of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one?
The InChIKey is ZCPDLONOGCANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16-10-21-22(13-25(29)30-23(21)11-17(16)2)24-12-20-19(14-27-18(3)26(20)31-24)15-28-8-6-4-5-7-9-28/h10-14H,4-9,15H2,1-3H3.
What are the key properties of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one?
4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one has a molecular weight of 416.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 71709741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).