N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide

C34H35FN2O3 — CID 159668125

IUPACN-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CCc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F
InChIInChI=1S/C34H35FN2O3/c1-3-4-16-36-34(39)26-15-13-24(18-30(26)35)27-19-28-25(14-12-22-8-6-5-7-9-22)29(32(38)17-23-10-11-23)21-37-31(28)20-33(27)40-2/h5-9,13,15,18-21,23H,3-4,10-12,14,16-17H2,1-2H3,(H,36,39)
InChIKeyQYOPMUSTAORMJY-UHFFFAOYSA-N
MW538.66 g/mol
LogP7.35
Rot. Bonds12

About N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide

N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide (PubChem CID 159668125) has the molecular formula C34H35FN2O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide
PubChem CID159668125
Molecular FormulaC34H35FN2O3
Molecular Weight538.66 g/mol
Exact Mass538.26
IUPAC NameN-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CCc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F
InChIInChI=1S/C34H35FN2O3/c1-3-4-16-36-34(39)26-15-13-24(18-30(26)35)27-19-28-25(14-12-22-8-6-5-7-9-22)29(32(38)17-23-10-11-23)21-37-31(28)20-33(27)40-2/h5-9,13,15,18-21,23H,3-4,10-12,14,16-17H2,1-2H3,(H,36,39)
InChIKeyQYOPMUSTAORMJY-UHFFFAOYSA-N
XLogP7.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 57.35
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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Related Compounds

N-butyl-5-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]pyrazine-2-carboxamide
CID 157418250
4-[4-benzyl-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]-N-butyl-2-methylbenzamide;4-[4-benzyl-3-(2-cyclopropylacetyl)-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-methylbenzamide;4-[4-(2-bicyclo[1.1.1]pentanylmethyl)-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]-N-butyl-2-methylbenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-methylbenzamide
CID 159032824
N-butyl-6-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
CID 161072637
N-butyl-6-[3-(2-cyclopropylacetyl)-4-ethyl-7-methoxyquinolin-6-yl]pyridine-3-carboxamide
CID 160903744
2-fluoro-4-methoxy-N-(3-phenylpropyl)benzamide
CID 17408402
1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone
CID 161307024
4-amino-N-butyl-2-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 83567272
5-[4-benzyl-3-(3,3-dimethylbutanoyl)quinolin-6-yl]-N-butylpyrazine-2-carboxamide
CID 159147203
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
3-acetyl-4-anilino-N-butylquinoline-6-carboxamide;4-anilino-6-N-butyl-3-N-tert-butyl-7-methoxyquinoline-3,6-dicarboxamide;4-anilino-N-butyl-7-fluoro-3-propanoylquinoline-6-carboxamide;4-anilino-N-butyl-7-methoxy-3-propanoylquinoline-6-carboxamide;4-anilino-N-butyl-3-propanoylquinoline-6-carboxamide;1-(4-anilino-7-methyl-3-propanoylquinolin-6-yl)hexan-1-one
CID 162208178
2,4,5-trimethoxy-N-(2-phenylethyl)benzamide
CID 836555
4-(4-benzyl-3-propanoylquinolin-6-yl)-N-butylpiperidine-1-carboxamide
CID 159412540

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide?
The IUPAC name of N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide (CID 159668125) is N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide.
What is the SMILES notation for N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide?
The canonical SMILES for N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide is CCCCNC(=O)c1ccc(-c2cc3c(CCc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F.
What is the InChIKey of N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide?
The InChIKey is QYOPMUSTAORMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O3/c1-3-4-16-36-34(39)26-15-13-24(18-30(26)35)27-19-28-25(14-12-22-8-6-5-7-9-22)29(32(38)17-23-10-11-23)21-37-31(28)20-33(27)40-2/h5-9,13,15,18-21,23H,3-4,10-12,14,16-17H2,1-2H3,(H,36,39).
What are the key properties of N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide?
N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide has a molecular weight of 538.66 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-(2-cyclopropylacetyl)-7-methoxy-4-(2-phenylethyl)quinolin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 159668125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).