4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride

C27H29ClN2O3 — CID 71825485

About 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride

4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride (PubChem CID 71825485) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
• PubChem CID: 71825485
• Molecular Formula: C27H29ClN2O3
• Molecular Weight: 464.99 g/mol
• Exact Mass: 464.19
• IUPAC Name: 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
• SMILES: Cc1ncc(CN2CCCCCC2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12.Cl
• InChI: InChI=1S/C27H28N2O3.ClH/c1-17-27-21(20(15-28-17)16-29-9-4-2-3-5-10-29)13-25(32-27)23-14-26(30)31-24-12-19-8-6-7-18(19)11-22(23)24;/h11-15H,2-10,16H2,1H3;1H
• InChIKey: FRAADLHFAOFJHC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 59.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride?

The IUPAC name of 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) is 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride.

What is the SMILES notation for 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride?

The canonical SMILES for 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride is Cc1ncc(CN2CCCCCC2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12.Cl.

What is the InChIKey of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride?

The InChIKey is FRAADLHFAOFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3.ClH/c1-17-27-21(20(15-28-17)16-29-9-4-2-3-5-10-29)13-25(32-27)23-14-26(30)31-24-12-19-8-6-7-18(19)11-22(23)24;/h11-15H,2-10,16H2,1H3;1H.

What are the key properties of 4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride?

4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride has a molecular weight of 464.99 g/mol, XLogP of 6.20, 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]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride is sourced from PubChem (CID 71825485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).