2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid

C22H26FN3O3 — CID 12003774

IUPAC2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid
SMILESO=C(O)C(CN1C2CCC1CC1(C2)OCCc2cc(F)ccc21)Cn1cccn1
InChIInChI=1S/C22H26FN3O3/c23-17-2-5-20-15(10-17)6-9-29-22(20)11-18-3-4-19(12-22)26(18)14-16(21(27)28)13-25-8-1-7-24-25/h1-2,5,7-8,10,16,18-19H,3-4,6,9,11-14H2,(H,27,28)
InChIKeyOFNKMDNFZPXOGZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.82
Rot. Bonds5

About 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid

2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid (PubChem CID 12003774) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid
PubChem CID12003774
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid
SMILESO=C(O)C(CN1C2CCC1CC1(C2)OCCc2cc(F)ccc21)Cn1cccn1
InChIInChI=1S/C22H26FN3O3/c23-17-2-5-20-15(10-17)6-9-29-22(20)11-18-3-4-19(12-22)26(18)14-16(21(27)28)13-25-8-1-7-24-25/h1-2,5,7-8,10,16,18-19H,3-4,6,9,11-14H2,(H,27,28)
InChIKeyOFNKMDNFZPXOGZ-UHFFFAOYSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide
CID 11502214
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265201
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263934
N-[1-(2,5-difluorophenyl)cyclopropyl]-2-methyl-3-pyrazol-1-ylpropanamide
CID 131896806
(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid
CID 70046251
acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163333494
(2R)-2-(4-fluorophenyl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]morpholine-4-carboxamide
CID 94031044
6-fluorospiro[1,2-dihydroindene-3,2'-oxirane]
CID 116532256
4-fluoro-2-hydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103829742
5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 63672825
1-ethyl-5-fluoro-2,3-dihydroinden-1-ol
CID 59340428
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid (CID 12003774) is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid is O=C(O)C(CN1C2CCC1CC1(C2)OCCc2cc(F)ccc21)Cn1cccn1.
What is the InChIKey of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid?
The InChIKey is OFNKMDNFZPXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-17-2-5-20-15(10-17)6-9-29-22(20)11-18-3-4-19(12-22)26(18)14-16(21(27)28)13-25-8-1-7-24-25/h1-2,5,7-8,10,16,18-19H,3-4,6,9,11-14H2,(H,27,28).
What are the key properties of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid?
2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,3'-8-azabicyclo[3.2.1]octane]-8'-yl)methyl]-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 12003774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).