3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

C25H29FN2O4 — CID 69428548

IUPAC3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCN(CCCCc1coc2c(OC)cccc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C25H29FN2O4/c1-3-28(17-13-20-19(25(27)29)10-11-21(26)23(20)32-15-17)12-5-4-7-16-14-31-24-18(16)8-6-9-22(24)30-2/h6,8-11,14,17H,3-5,7,12-13,15H2,1-2H3,(H2,27,29)
InChIKeyGGAABGJJYNZFDV-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.33
Rot. Bonds9

About 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 69428548) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID69428548
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCN(CCCCc1coc2c(OC)cccc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C25H29FN2O4/c1-3-28(17-13-20-19(25(27)29)10-11-21(26)23(20)32-15-17)12-5-4-7-16-14-31-24-18(16)8-6-9-22(24)30-2/h6,8-11,14,17H,3-5,7,12-13,15H2,1-2H3,(H2,27,29)
InChIKeyGGAABGJJYNZFDV-UHFFFAOYSA-N
XLogP4.33
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dimethoxy-2-((7-methoxy-2-(2-(trifluoromethyl)phenyl)benzofuran-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline
CID 11225732
2-((2-(2-Fluorophenyl)-7-methoxybenzofuran-4-yl)methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 11293787
2-((2-(Furan-2-yl)-7-methoxybenzofuran-4-yl)methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 11750482
6,7-Dimethoxy-2-((7-methoxy-2-phenylbenzofuran-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline
CID 16725934
6,7-Dimethoxy-2-((7-methoxy-2-(3-methoxyphenyl)benzofuran-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline
CID 44438152
(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695074
1-(2-(dimethylamino)ethyl)-5-(4-fluorophenyl)-3-hydroxy-4-(7-methoxybenzofuran-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 664060
1-benzofuran-2-yl-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2843365
1-[2-(Diethylamino)ethyl]-5-(4-fluorophenyl)-3-hydroxy-4-[(7-methoxybenzo[d]fu ran-2-yl)carbonyl]-3-pyrrolin-2-one
CID 4370788
(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-benzofuran-2-yl)-methanone
CID 4750128
4-(7-methoxy-1-benzofuran-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68995345
1-[(4-Fluorophenoxy)methyl]-2-(2-furoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3239157

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 69428548) is 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is CCN(CCCCc1coc2c(OC)cccc12)C1COc2c(F)ccc(C(N)=O)c2C1.
What is the InChIKey of 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is GGAABGJJYNZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-3-28(17-13-20-19(25(27)29)10-11-21(26)23(20)32-15-17)12-5-4-7-16-14-31-24-18(16)8-6-9-22(24)30-2/h6,8-11,14,17H,3-5,7,12-13,15H2,1-2H3,(H2,27,29).
What are the key properties of 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 69428548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).