[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C26H29FN2O2 — CID 175568916

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C(O)N(C1c2ccc(-c3cccc(F)c3)cc2CCC12CC2)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H29FN2O2/c27-21-3-1-2-18(15-21)19-4-5-22-20(14-19)6-9-26(10-11-26)24(22)29(25(30)31)23-16-28-12-7-17(23)8-13-28/h1-5,14-15,17,23-24H,6-13,16H2,(H,30,31)/t23-,24?/m1/s1
InChIKeyXFBXTUGKIJHWKH-MIHMCVIASA-N
MW420.53 g/mol
LogP5.33
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 175568916) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID175568916
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C(O)N(C1c2ccc(-c3cccc(F)c3)cc2CCC12CC2)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H29FN2O2/c27-21-3-1-2-18(15-21)19-4-5-22-20(14-19)6-9-26(10-11-26)24(22)29(25(30)31)23-16-28-12-7-17(23)8-13-28/h1-5,14-15,17,23-24H,6-13,16H2,(H,30,31)/t23-,24?/m1/s1
InChIKeyXFBXTUGKIJHWKH-MIHMCVIASA-N
XLogP5.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid with MolForge

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568868
1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568801
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568812
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568759
1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568848
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(2,4-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568940
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
CID 174226651
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739684
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156740014
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739952

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 175568916) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is O=C(O)N(C1c2ccc(-c3cccc(F)c3)cc2CCC12CC2)[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is XFBXTUGKIJHWKH-MIHMCVIASA-N. The full InChI is InChI=1S/C26H29FN2O2/c27-21-3-1-2-18(15-21)19-4-5-22-20(14-19)6-9-26(10-11-26)24(22)29(25(30)31)23-16-28-12-7-17(23)8-13-28/h1-5,14-15,17,23-24H,6-13,16H2,(H,30,31)/t23-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 420.53 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 175568916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).