2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one

C32H33FN2O3 — CID 158140399

IUPAC2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC)cnc3cc2CO)cc1F
InChIInChI=1S/C32H33FN2O3/c1-4-9-24(37)14-20(3)25-13-12-21(15-29(25)33)26-17-27-30(16-22(26)19-36)34-18-28(31(38)5-2)32(27)35-23-10-7-6-8-11-23/h6-8,10-13,15-18,20,36H,4-5,9,14,19H2,1-3H3,(H,34,35)
InChIKeyJJFINSFFYGRWES-UHFFFAOYSA-N
MW512.63 g/mol
LogP7.73
Rot. Bonds11

About 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one

2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one (PubChem CID 158140399) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one.

Molecular Properties

Compound Name2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one
PubChem CID158140399
Molecular FormulaC32H33FN2O3
Molecular Weight512.63 g/mol
Exact Mass512.25
IUPAC Name2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC)cnc3cc2CO)cc1F
InChIInChI=1S/C32H33FN2O3/c1-4-9-24(37)14-20(3)25-13-12-21(15-29(25)33)26-17-27-30(16-22(26)19-36)34-18-28(31(38)5-2)32(27)35-23-10-7-6-8-11-23/h6-8,10-13,15-18,20,36H,4-5,9,14,19H2,1-3H3,(H,34,35)
InChIKeyJJFINSFFYGRWES-UHFFFAOYSA-N
XLogP7.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one with MolForge

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Related Compounds

2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2,2-difluoroacetic acid
CID 11169139
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
2-[4-({[3-(3-Benzoyl-8-methylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648472
2-[4-({[3-(3-Benzoyl-8-fluoroquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648473
2-{3-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648477
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
2-{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Propanoic Acid
CID 23648481
2-{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}-2-Methylpropanoic Acid
CID 23648482
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2-hydroxyacetic acid
CID 23648483
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}ethan-1-ol
CID 23648485
{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methanol
CID 23648487
1-(8-Hydroxymethyl-4-o-tolylamino-quinolin-3-yl)-2-methyl-propan-1-one
CID 10246289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one?
The IUPAC name of 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one (CID 158140399) is 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one.
What is the SMILES notation for 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one?
The canonical SMILES for 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one is CCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC)cnc3cc2CO)cc1F.
What is the InChIKey of 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one?
The InChIKey is JJFINSFFYGRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-4-9-24(37)14-20(3)25-13-12-21(15-29(25)33)26-17-27-30(16-22(26)19-36)34-18-28(31(38)5-2)32(27)35-23-10-7-6-8-11-23/h6-8,10-13,15-18,20,36H,4-5,9,14,19H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one?
2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one has a molecular weight of 512.63 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one is sourced from PubChem (CID 158140399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).