1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone

C21H18ClF3N2OS — CID 10906285

IUPAC1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(CNc2c3c(nc4cccc(Cl)c24)CCCCC3)s1)C(F)(F)F
InChIInChI=1S/C21H18ClF3N2OS/c22-14-6-4-8-16-18(14)19(13-5-2-1-3-7-15(13)27-16)26-11-12-9-10-17(29-12)20(28)21(23,24)25/h4,6,8-10H,1-3,5,7,11H2,(H,26,27)
InChIKeyQNPYGSSPRXBFQL-UHFFFAOYSA-N
MW438.90 g/mol
LogP6.58
Rot. Bonds4

About 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 10906285) has the molecular formula C21H18ClF3N2OS and a molecular weight of 438.90 g/mol. Its IUPAC name is 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID10906285
Molecular FormulaC21H18ClF3N2OS
Molecular Weight438.90 g/mol
Exact Mass438.08
IUPAC Name1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(CNc2c3c(nc4cccc(Cl)c24)CCCCC3)s1)C(F)(F)F
InChIInChI=1S/C21H18ClF3N2OS/c22-14-6-4-8-16-18(14)19(13-5-2-1-3-7-15(13)27-16)26-11-12-9-10-17(29-12)20(28)21(23,24)25/h4,6,8-10H,1-3,5,7,11H2,(H,26,27)
InChIKeyQNPYGSSPRXBFQL-UHFFFAOYSA-N
XLogP6.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-N-(thien-2-ylmethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 11759669
N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 56930476
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 155536571
N-{2-[Butyl(methyl)amino]ethyl}-2-(5-chlorothiophen-2-YL)quinoline-4-carboxamide
CID 15987882
N-{2-[Bis(2-methylpropyl)amino]ethyl}-2-(5-chlorothiophen-2-YL)quinoline-4-carboxamide
CID 15987890
2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide
CID 15988984
4-chloro-N-[3-(diethylamino)propyl]thieno[3,2-c]quinoline-2-carboxamide
CID 16188010
4-[(3-Chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide
CID 122185986
4-chloro-N-cycloheptylthieno[3,2-c]quinoline-2-carboxamide
CID 16008799
2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]quinoline-4-carboxamide
CID 1770330
2-(5-chlorothiophen-2-yl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 1010569
2-(5-chlorothiophen-2-yl)-N-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 1744379

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone (CID 10906285) is 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(CNc2c3c(nc4cccc(Cl)c24)CCCCC3)s1)C(F)(F)F.
What is the InChIKey of 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is QNPYGSSPRXBFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2OS/c22-14-6-4-8-16-18(14)19(13-5-2-1-3-7-15(13)27-16)26-11-12-9-10-17(29-12)20(28)21(23,24)25/h4,6,8-10H,1-3,5,7,11H2,(H,26,27).
What are the key properties of 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 438.90 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 10906285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).