4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

About 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 27247141) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name	4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID	27247141
Molecular Formula	C23H23NO4
Molecular Weight	377.44 g/mol
Exact Mass	377.16
IUPAC Name	4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILES	CN(Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@H]1COc2ccccc2O1
InChI	InChI=1S/C23H23NO4/c1-24(13-18-14-26-20-7-2-3-8-21(20)27-18)12-17-11-23(25)28-22-10-16-6-4-5-15(16)9-19(17)22/h2-3,7-11,18H,4-6,12-14H2,1H3/t18-/m0/s1
InChIKey	SRZSMLPTBZGQAJ-SFHVURJKSA-N
XLogP	3.55
TPSA	51.91 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The IUPAC name of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 27247141) is 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

What is the SMILES notation for 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The canonical SMILES for 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CN(Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@H]1COc2ccccc2O1.

What is the InChIKey of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The InChIKey is SRZSMLPTBZGQAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23NO4/c1-24(13-18-14-26-20-7-2-3-8-21(20)27-18)12-17-11-23(25)28-22-10-16-6-4-5-15(16)9-19(17)22/h2-3,7-11,18H,4-6,12-14H2,1H3/t18-/m0/s1.

What are the key properties of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 27247141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).