7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol

C21H26ClF3N2O2 — CID 10950066

IUPAC7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol
SMILESOC(O)(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCCC2)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)
InChIKeyYTLVVJVRXFGCBL-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.37
Rot. Bonds7

About 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol

7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol (PubChem CID 10950066) has the molecular formula C21H26ClF3N2O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol.

Molecular Properties

Compound Name7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol
PubChem CID10950066
Molecular FormulaC21H26ClF3N2O2
Molecular Weight430.90 g/mol
Exact Mass430.16
IUPAC Name7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol
SMILESOC(O)(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCCC2)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)
InChIKeyYTLVVJVRXFGCBL-UHFFFAOYSA-N
XLogP5.37
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol 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

N~1~-(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
CID 17989633
1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol
CID 11732020
N-(3-aminopropyl)-6-chloro-1,2,3,4-tetrahydroacridin-9-amine
CID 23645224
5-{[(4-Amino-5-chloro-2-methylquinolin-3-yl)methyl]amino}-5-(trifluoromethyl)oxolan-2-one
CID 10937622
6-Chloro-9-(5-aminopentylamino)-1,2,3,4-tetrahydroacridine
CID 11609399
N~1~-(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
CID 17989635
N'-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine
CID 44248325
N~1~-(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 67068837
5-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentan-1-ol
CID 67607785
6-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexan-1-ol
CID 71661698
8-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octan-1-ol
CID 122194891
8-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octanoic acid
CID 122194892

Frequently Asked Questions

What is the IUPAC name of 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol?
The IUPAC name of 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol (CID 10950066) is 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol.
What is the SMILES notation for 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol?
The canonical SMILES for 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol is OC(O)(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCCC2)C(F)(F)F.
What is the InChIKey of 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol?
The InChIKey is YTLVVJVRXFGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27).
What are the key properties of 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol?
7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol has a molecular weight of 430.90 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)amino]-1,1,1-trifluoroheptane-2,2-diol is sourced from PubChem (CID 10950066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).