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

C26H31FN2O3 — CID 156785356

IUPAC7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one
SMILESCCN(CCCCOc1ccc2ccc(=O)[nH]c2c1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC
InChIInChI=1S/C26H31FN2O3/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/h6-11,15-16,19,22H,3-5,12-14,17H2,1-2H3,(H,28,30)/t19-,22+/m0/s1
InChIKeyPSWLKZXIWHLXPK-SIKLNZKXSA-N
MW438.54 g/mol
LogP4.96
Rot. Bonds11

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

7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one (PubChem CID 156785356) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one
PubChem CID156785356
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one
SMILESCCN(CCCCOc1ccc2ccc(=O)[nH]c2c1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC
InChIInChI=1S/C26H31FN2O3/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/h6-11,15-16,19,22H,3-5,12-14,17H2,1-2H3,(H,28,30)/t19-,22+/m0/s1
InChIKeyPSWLKZXIWHLXPK-SIKLNZKXSA-N
XLogP4.96
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.96
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-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one (CID 156785356) is 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one is CCN(CCCCOc1ccc2ccc(=O)[nH]c2c1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.
What is the InChIKey of 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one?
The InChIKey is PSWLKZXIWHLXPK-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H31FN2O3/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/h6-11,15-16,19,22H,3-5,12-14,17H2,1-2H3,(H,28,30)/t19-,22+/m0/s1.
What are the key properties of 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one?
7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one has a molecular weight of 438.54 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[ethyl-[[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]amino]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 156785356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).