2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide

C23H25FN2O3 — CID 70965895

IUPAC2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide
SMILESCCC(C)COc1ccc(C(=O)Nc2ccc3cc(CO)cnc3c2C)c(F)c1
InChIInChI=1S/C23H25FN2O3/c1-4-14(2)13-29-18-6-7-19(20(24)10-18)23(28)26-21-8-5-17-9-16(12-27)11-25-22(17)15(21)3/h5-11,14,27H,4,12-13H2,1-3H3,(H,26,28)
InChIKeyZSGCXRSRNRDLBN-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.85
Rot. Bonds7

About 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide

2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide (PubChem CID 70965895) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide
PubChem CID70965895
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide
SMILESCCC(C)COc1ccc(C(=O)Nc2ccc3cc(CO)cnc3c2C)c(F)c1
InChIInChI=1S/C23H25FN2O3/c1-4-14(2)13-29-18-6-7-19(20(24)10-18)23(28)26-21-8-5-17-9-16(12-27)11-25-22(17)15(21)3/h5-11,14,27H,4,12-13H2,1-3H3,(H,26,28)
InChIKeyZSGCXRSRNRDLBN-UHFFFAOYSA-N
XLogP4.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide?
The IUPAC name of 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide (CID 70965895) is 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide?
The canonical SMILES for 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide is CCC(C)COc1ccc(C(=O)Nc2ccc3cc(CO)cnc3c2C)c(F)c1.
What is the InChIKey of 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide?
The InChIKey is ZSGCXRSRNRDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-4-14(2)13-29-18-6-7-19(20(24)10-18)23(28)26-21-8-5-17-9-16(12-27)11-25-22(17)15(21)3/h5-11,14,27H,4,12-13H2,1-3H3,(H,26,28).
What are the key properties of 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide?
2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide has a molecular weight of 396.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]-4-(2-methylbutoxy)benzamide is sourced from PubChem (CID 70965895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).