[2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol

C32H31ClF4N4O — CID 156718077

IUPAC[2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol
SMILESC=C(NCC(CCC)c1cc2c(c(-c3ccc(F)c(Cl)c3)n1)C2(C)CO)c1cc(NC)c2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C32H31ClF4N4O/c1-5-6-19(26-13-23-28(31(23,3)16-42)30(41-26)18-7-8-25(34)24(33)11-18)14-39-17(2)20-9-21-10-22(32(35,36)37)15-40-29(21)27(12-20)38-4/h7-13,15,19,38-39,42H,2,5-6,14,16H2,1,3-4H3
InChIKeyBDIAAMGPAHSMLJ-UHFFFAOYSA-N
MW599.07 g/mol
LogP7.91
Rot. Bonds10

About [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol

[2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol (PubChem CID 156718077) has the molecular formula C32H31ClF4N4O and a molecular weight of 599.07 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol
PubChem CID156718077
Molecular FormulaC32H31ClF4N4O
Molecular Weight599.07 g/mol
Exact Mass598.21
IUPAC Name[2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol
SMILESC=C(NCC(CCC)c1cc2c(c(-c3ccc(F)c(Cl)c3)n1)C2(C)CO)c1cc(NC)c2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C32H31ClF4N4O/c1-5-6-19(26-13-23-28(31(23,3)16-42)30(41-26)18-7-8-25(34)24(33)11-18)14-39-17(2)20-9-21-10-22(32(35,36)37)15-40-29(21)27(12-20)38-4/h7-13,15,19,38-39,42H,2,5-6,14,16H2,1,3-4H3
InChIKeyBDIAAMGPAHSMLJ-UHFFFAOYSA-N
XLogP7.91
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.07
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol with MolForge

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Related Compounds

7-Cyclopropyl-5-[2-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]quinoxaline
CID 68842768
[2-(3-Chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol;formamide;methanol
CID 156718076

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol (CID 156718077) is [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol is C=C(NCC(CCC)c1cc2c(c(-c3ccc(F)c(Cl)c3)n1)C2(C)CO)c1cc(NC)c2ncc(C(F)(F)F)cc2c1.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol?
The InChIKey is BDIAAMGPAHSMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF4N4O/c1-5-6-19(26-13-23-28(31(23,3)16-42)30(41-26)18-7-8-25(34)24(33)11-18)14-39-17(2)20-9-21-10-22(32(35,36)37)15-40-29(21)27(12-20)38-4/h7-13,15,19,38-39,42H,2,5-6,14,16H2,1,3-4H3.
What are the key properties of [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol?
[2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol has a molecular weight of 599.07 g/mol, XLogP of 7.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)-7-methyl-4-[1-[1-[8-(methylamino)-3-(trifluoromethyl)quinolin-6-yl]ethenylamino]pentan-2-yl]-3-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]methanol is sourced from PubChem (CID 156718077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).