1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea

C27H29FN4O2 — CID 164670364

IUPAC1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,30,31,33)/t17?,18?,25?,26-/m0/s1
InChIKeyUYPJHWRRPWAFAC-HOCOZBKFSA-N
MW460.55 g/mol
LogP5.14
Rot. Bonds6

About 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea

1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 164670364) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
PubChem CID164670364
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,30,31,33)/t17?,18?,25?,26-/m0/s1
InChIKeyUYPJHWRRPWAFAC-HOCOZBKFSA-N
XLogP5.14
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-8-(4-(4-(6-methoxyquinolin-8-yl)piperazin-1-yl)piperidin-1-yl)Quinoline
CID 12004142
1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
CID 11169326
3,5-Difluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}quinoline
CID 12004280
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methoxy-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006459
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[(S)-(6-Methoxy-4-quinolinyl)(5-ethenylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 59806289
1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
CID 11635694
1-[(4-Chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 45488950
3-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}Quinoline
CID 46238348
8-(6-Methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one
CID 133053811
1-(2-(1-(2,5-difluorophenethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-3-(2-methylquinolin-4-yl)urea
CID 10303115
4-Quinolin-4-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11177747

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea (CID 164670364) is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea is C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?
The InChIKey is UYPJHWRRPWAFAC-HOCOZBKFSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,30,31,33)/t17?,18?,25?,26-/m0/s1.
What are the key properties of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea?
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 460.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 164670364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).