4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C23H24FNO3 — CID 18191568

IUPAC4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCN(Cc1ccc(OC)c(F)c1)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C23H24FNO3/c1-3-25(13-15-7-8-21(27-2)20(24)9-15)14-18-12-23(26)28-22-11-17-6-4-5-16(17)10-19(18)22/h7-12H,3-6,13-14H2,1-2H3
InChIKeyUXGLSKCAYWXYDZ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.45
Rot. Bonds6

About 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 18191568) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID18191568
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCN(Cc1ccc(OC)c(F)c1)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C23H24FNO3/c1-3-25(13-15-7-8-21(27-2)20(24)9-15)14-18-12-23(26)28-22-11-17-6-4-5-16(17)10-19(18)22/h7-12H,3-6,13-14H2,1-2H3
InChIKeyUXGLSKCAYWXYDZ-UHFFFAOYSA-N
XLogP4.45
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
CID 18191566
2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201171
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111334207
N-(4-acetamidophenyl)-2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 55354601
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111436402
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 2635190
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349393
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 18191989

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 18191568) is 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CCN(Cc1ccc(OC)c(F)c1)Cc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is UXGLSKCAYWXYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-3-25(13-15-7-8-21(27-2)20(24)9-15)14-18-12-23(26)28-22-11-17-6-4-5-16(17)10-19(18)22/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 381.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 18191568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).