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

C93H93F3N6O7 — CID 158140396

IUPAC2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC)cnc3cc2CO)cc1F.CCCC(=O)CC(C)c1ccc(-c2ccc3ncc(C(=O)CC)c(Nc4ccccc4)c3c2)cc1F.CCCC(=O)CC(C)c1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccccc4)c3c2)cc1F
InChIInChI=1S/C32H33FN2O3.C31H31FN2O2.C30H29FN2O2/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;1-4-9-24(35)16-20(3)25-14-12-22(18-28(25)32)21-13-15-29-26(17-21)31(27(19-33-29)30(36)5-2)34-23-10-7-6-8-11-23;1-4-8-24(35)15-19(2)25-13-11-22(17-28(25)31)21-12-14-29-26(16-21)30(27(18-32-29)20(3)34)33-23-9-6-5-7-10-23/h6-8,10-13,15-18,20,36H,4-5,9,14,19H2,1-3H3,(H,34,35);6-8,10-15,17-20H,4-5,9,16H2,1-3H3,(H,33,34);5-7,9-14,16-19H,4,8,15H2,1-3H3,(H,32,33)
InChIKeyFTWCGSYXPBNNIY-UHFFFAOYSA-N
MW1463.80 g/mol
LogP23.82
Rot. Bonds30

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

2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one (PubChem CID 158140396) has the molecular formula C93H93F3N6O7 and a molecular weight of 1463.80 g/mol. Its IUPAC name is 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one.

Molecular Properties

Compound Name2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one
PubChem CID158140396
Molecular FormulaC93H93F3N6O7
Molecular Weight1463.80 g/mol
Exact Mass1462.71
IUPAC Name2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC)cnc3cc2CO)cc1F.CCCC(=O)CC(C)c1ccc(-c2ccc3ncc(C(=O)CC)c(Nc4ccccc4)c3c2)cc1F.CCCC(=O)CC(C)c1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccccc4)c3c2)cc1F
InChIInChI=1S/C32H33FN2O3.C31H31FN2O2.C30H29FN2O2/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;1-4-9-24(35)16-20(3)25-14-12-22(18-28(25)32)21-13-15-29-26(17-21)31(27(19-33-29)30(36)5-2)34-23-10-7-6-8-11-23;1-4-8-24(35)15-19(2)25-13-11-22(17-28(25)31)21-12-14-29-26(16-21)30(27(18-32-29)20(3)34)33-23-9-6-5-7-10-23/h6-8,10-13,15-18,20,36H,4-5,9,14,19H2,1-3H3,(H,34,35);6-8,10-15,17-20H,4-5,9,16H2,1-3H3,(H,33,34);5-7,9-14,16-19H,4,8,15H2,1-3H3,(H,32,33)
InChIKeyFTWCGSYXPBNNIY-UHFFFAOYSA-N
XLogP23.82
TPSA197.41 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.80
LogP ≤ 523.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one?
The IUPAC name of 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one (CID 158140396) is 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one.
What is the SMILES notation for 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one?
The canonical SMILES for 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one is CCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)CC)cnc3cc2CO)cc1F.CCCC(=O)CC(C)c1ccc(-c2ccc3ncc(C(=O)CC)c(Nc4ccccc4)c3c2)cc1F.CCCC(=O)CC(C)c1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccccc4)c3c2)cc1F.
What is the InChIKey of 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one?
The InChIKey is FTWCGSYXPBNNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3.C31H31FN2O2.C30H29FN2O2/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;1-4-9-24(35)16-20(3)25-14-12-22(18-28(25)32)21-13-15-29-26(17-21)31(27(19-33-29)30(36)5-2)34-23-10-7-6-8-11-23;1-4-8-24(35)15-19(2)25-13-11-22(17-28(25)31)21-12-14-29-26(16-21)30(27(18-32-29)20(3)34)33-23-9-6-5-7-10-23/h6-8,10-13,15-18,20,36H,4-5,9,14,19H2,1-3H3,(H,34,35);6-8,10-15,17-20H,4-5,9,16H2,1-3H3,(H,33,34);5-7,9-14,16-19H,4,8,15H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one?
2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one has a molecular weight of 1463.80 g/mol, XLogP of 23.82, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetyl-4-anilinoquinolin-6-yl)-2-fluorophenyl]heptan-4-one;2-[4-[4-anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one;2-[4-(4-anilino-3-propanoylquinolin-6-yl)-2-fluorophenyl]heptan-4-one is sourced from PubChem (CID 158140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).