3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide

C25H18FN3O2 — CID 162527103

IUPAC3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3nccc(NC(=O)c4cccc(F)c4)c3c2)c1
InChIInChI=1S/C25H18FN3O2/c1-2-24(30)28-20-8-4-5-16(14-20)17-9-10-22-21(15-17)23(11-12-27-22)29-25(31)18-6-3-7-19(26)13-18/h2-15H,1H2,(H,28,30)(H,27,29,31)
InChIKeySVHPQKCLFDJRFC-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.42
Rot. Bonds5

About 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide

3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide (PubChem CID 162527103) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide
PubChem CID162527103
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3nccc(NC(=O)c4cccc(F)c4)c3c2)c1
InChIInChI=1S/C25H18FN3O2/c1-2-24(30)28-20-8-4-5-16(14-20)17-9-10-22-21(15-17)23(11-12-27-22)29-25(31)18-6-3-7-19(26)13-18/h2-15H,1H2,(H,28,30)(H,27,29,31)
InChIKeySVHPQKCLFDJRFC-UHFFFAOYSA-N
XLogP5.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide
CID 162526824
N-[6-(4-amino-3-chlorophenyl)quinolin-4-yl]prop-2-enamide
CID 162526776
3-[(6-fluoroquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157042860
4-[[6-(prop-2-enoylamino)quinolin-4-yl]amino]-N-pyridin-2-ylbenzamide
CID 121273423
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
N-[3-[3-(methylamino)quinoxalin-6-yl]phenyl]prop-2-enamide
CID 162527697
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
CID 162528250
N-[3-(2-amino-4-methylquinolin-7-yl)phenyl]prop-2-enamide
CID 162527695

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide (CID 162527103) is 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide is C=CC(=O)Nc1cccc(-c2ccc3nccc(NC(=O)c4cccc(F)c4)c3c2)c1.
What is the InChIKey of 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide?
The InChIKey is SVHPQKCLFDJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-2-24(30)28-20-8-4-5-16(14-20)17-9-10-22-21(15-17)23(11-12-27-22)29-25(31)18-6-3-7-19(26)13-18/h2-15H,1H2,(H,28,30)(H,27,29,31).
What are the key properties of 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide?
3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide has a molecular weight of 411.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-[3-(prop-2-enoylamino)phenyl]quinolin-4-yl]benzamide is sourced from PubChem (CID 162527103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).