4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

C28H26FN3O — CID 18436085

IUPAC4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O/c1-19-14-24-15-20(18-32-12-2-3-13-32)17-30-27(24)16-26(19)31-28(33)23-6-4-21(5-7-23)22-8-10-25(29)11-9-22/h4-11,14-17H,2-3,12-13,18H2,1H3,(H,31,33)
InChIKeyAQUDLJKDUONUMG-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.20
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436085) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436085
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O/c1-19-14-24-15-20(18-32-12-2-3-13-32)17-30-27(24)16-26(19)31-28(33)23-6-4-21(5-7-23)22-8-10-25(29)11-9-22/h4-11,14-17H,2-3,12-13,18H2,1H3,(H,31,33)
InChIKeyAQUDLJKDUONUMG-UHFFFAOYSA-N
XLogP6.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436085) is 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is Cc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is AQUDLJKDUONUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-19-14-24-15-20(18-32-12-2-3-13-32)17-30-27(24)16-26(19)31-28(33)23-6-4-21(5-7-23)22-8-10-25(29)11-9-22/h4-11,14-17H,2-3,12-13,18H2,1H3,(H,31,33).
What are the key properties of 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 439.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).