6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

C26H26F4N4O2 — CID 143576347

IUPAC6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(NCCN3CCCCOCC3)c(F)cc2c1=O
InChIInChI=1S/C26H26F4N4O2/c27-22-13-21-24(14-23(22)32-7-9-33-8-1-2-11-36-12-10-33)34(17-19(15-31)25(21)35)16-18-3-5-20(6-4-18)26(28,29)30/h3-6,13-14,17,32H,1-2,7-12,16H2
InChIKeyANTBLMWOUGZYGX-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.60
Rot. Bonds6

About 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (PubChem CID 143576347) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
PubChem CID143576347
Molecular FormulaC26H26F4N4O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC Name6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(NCCN3CCCCOCC3)c(F)cc2c1=O
InChIInChI=1S/C26H26F4N4O2/c27-22-13-21-24(14-23(22)32-7-9-33-8-1-2-11-36-12-10-33)34(17-19(15-31)25(21)35)16-18-3-5-20(6-4-18)26(28,29)30/h3-6,13-14,17,32H,1-2,7-12,16H2
InChIKeyANTBLMWOUGZYGX-UHFFFAOYSA-N
XLogP4.60
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-fluoro-7-(2-morpholin-4-ylethylamino)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 59025598
6-fluoro-7-morpholin-4-yl-4-oxo-1-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]quinoline-3-carbonitrile
CID 59025632
6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile
CID 69450902
6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile
CID 59025644
3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid
CID 59025575
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
5-formyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 173164163
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
CID 82886090
N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide
CID 143576219
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443328
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 62646483

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (CID 143576347) is 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is N#Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(NCCN3CCCCOCC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The InChIKey is ANTBLMWOUGZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c27-22-13-21-24(14-23(22)32-7-9-33-8-1-2-11-36-12-10-33)34(17-19(15-31)25(21)35)16-18-3-5-20(6-4-18)26(28,29)30/h3-6,13-14,17,32H,1-2,7-12,16H2.
What are the key properties of 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile has a molecular weight of 502.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 143576347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).