[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

C34H38ClF4N5O3 — CID 156718076

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;formamide;methanol
SMILESC=C(NCC(CCC)c1cc2c(c(-c3ccc(F)c(Cl)c3)n1)C2(C)CO)c1cc(NC)c2ncc(C(F)(F)F)cc2c1.CO.NC=O
InChIInChI=1S/C32H31ClF4N4O.CH3NO.CH4O/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;2-1-3;1-2/h7-13,15,19,38-39,42H,2,5-6,14,16H2,1,3-4H3;1H,(H2,2,3);2H,1H3
InChIKeyKSYAAAPKRLUDLF-UHFFFAOYSA-N
MW676.16 g/mol
LogP6.62
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;formamide;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;formamide;methanol (PubChem CID 156718076) has the molecular formula C34H38ClF4N5O3 and a molecular weight of 676.16 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;formamide;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;formamide;methanol
PubChem CID156718076
Molecular FormulaC34H38ClF4N5O3
Molecular Weight676.16 g/mol
Exact Mass675.26
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;formamide;methanol
SMILESC=C(NCC(CCC)c1cc2c(c(-c3ccc(F)c(Cl)c3)n1)C2(C)CO)c1cc(NC)c2ncc(C(F)(F)F)cc2c1.CO.NC=O
InChIInChI=1S/C32H31ClF4N4O.CH3NO.CH4O/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;2-1-3;1-2/h7-13,15,19,38-39,42H,2,5-6,14,16H2,1,3-4H3;1H,(H2,2,3);2H,1H3
InChIKeyKSYAAAPKRLUDLF-UHFFFAOYSA-N
XLogP6.62
TPSA133.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.16
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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;formamide;methanol with MolForge

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Related Compounds

[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
8-chloro-3,6-dimethylquinoline;N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(1-methoxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]formamide;formamide
CID 169241089

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;formamide;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;formamide;methanol (CID 156718076) 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;formamide;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;formamide;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;formamide;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.CO.NC=O.
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;formamide;methanol?
The InChIKey is KSYAAAPKRLUDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF4N4O.CH3NO.CH4O/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;2-1-3;1-2/h7-13,15,19,38-39,42H,2,5-6,14,16H2,1,3-4H3;1H,(H2,2,3);2H,1H3.
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;formamide;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;formamide;methanol has a molecular weight of 676.16 g/mol, XLogP of 6.62, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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;formamide;methanol is sourced from PubChem (CID 156718076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).