4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

C27H23F2N3O — CID 18436094

IUPAC4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2cc(CN3CCCC3)cnc2c1F)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2N3O/c28-23-10-7-20(8-11-23)19-3-5-21(6-4-19)27(33)31-24-12-9-22-15-18(16-30-26(22)25(24)29)17-32-13-1-2-14-32/h3-12,15-16H,1-2,13-14,17H2,(H,31,33)
InChIKeyFBFVVUFMHULKRE-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.03
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436094) has the molecular formula C27H23F2N3O and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436094
Molecular FormulaC27H23F2N3O
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2cc(CN3CCCC3)cnc2c1F)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2N3O/c28-23-10-7-20(8-11-23)19-3-5-21(6-4-19)27(33)31-24-12-9-22-15-18(16-30-26(22)25(24)29)17-32-13-1-2-14-32/h3-12,15-16H,1-2,13-14,17H2,(H,31,33)
InChIKeyFBFVVUFMHULKRE-UHFFFAOYSA-N
XLogP6.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.03
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-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436094) is 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1F)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is FBFVVUFMHULKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O/c28-23-10-7-20(8-11-23)19-3-5-21(6-4-19)27(33)31-24-12-9-22-15-18(16-30-26(22)25(24)29)17-32-13-1-2-14-32/h3-12,15-16H,1-2,13-14,17H2,(H,31,33).
What are the key properties of 4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 443.50 g/mol, XLogP of 6.03, 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-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).