7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one

C26H33FN2O3 — CID 164621372

IUPAC7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC
InChIInChI=1S/C26H33FN2O3/c1-3-29(17-19-14-22(19)23-15-20(27)8-10-25(23)31-2)12-4-5-13-32-21-9-6-18-7-11-26(30)28-24(18)16-21/h6,8-10,15-16,19,22H,3-5,7,11-14,17H2,1-2H3,(H,28,30)
InChIKeyXMDWXYNACAUCTC-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.00
Rot. Bonds11

About 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 164621372) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID164621372
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC
InChIInChI=1S/C26H33FN2O3/c1-3-29(17-19-14-22(19)23-15-20(27)8-10-25(23)31-2)12-4-5-13-32-21-9-6-18-7-11-26(30)28-24(18)16-21/h6,8-10,15-16,19,22H,3-5,7,11-14,17H2,1-2H3,(H,28,30)
InChIKeyXMDWXYNACAUCTC-UHFFFAOYSA-N
XLogP5.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 164621372) is 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one is CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC.
What is the InChIKey of 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XMDWXYNACAUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-3-29(17-19-14-22(19)23-15-20(27)8-10-25(23)31-2)12-4-5-13-32-21-9-6-18-7-11-26(30)28-24(18)16-21/h6,8-10,15-16,19,22H,3-5,7,11-14,17H2,1-2H3,(H,28,30).
What are the key properties of 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 440.56 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[ethyl-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 164621372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).