2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone

C32H31FN4O2 — CID 158348190

IUPAC2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@@H]2C[C@@H](CC(=O)c3ccc4c(c3)C(c3ccc5nn(C)cc5c3)=NC4)[C@H]1C2
InChIInChI=1S/C32H31FN4O2/c1-36-17-24-12-21(8-9-28(24)35-36)32-25-13-20(6-7-22(25)15-34-32)30(38)14-23-10-19-11-29(23)37(16-19)18-26-27(33)4-3-5-31(26)39-2/h3-9,12-13,17,19,23,29H,10-11,14-16,18H2,1-2H3/t19-,23+,29-/m1/s1
InChIKeyNIRABZKHTRBFSC-KBXCTZIRSA-N
MW522.62 g/mol
LogP5.56
Rot. Bonds7

About 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone

2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 158348190) has the molecular formula C32H31FN4O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
PubChem CID158348190
Molecular FormulaC32H31FN4O2
Molecular Weight522.62 g/mol
Exact Mass522.24
IUPAC Name2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@@H]2C[C@@H](CC(=O)c3ccc4c(c3)C(c3ccc5nn(C)cc5c3)=NC4)[C@H]1C2
InChIInChI=1S/C32H31FN4O2/c1-36-17-24-12-21(8-9-28(24)35-36)32-25-13-20(6-7-22(25)15-34-32)30(38)14-23-10-19-11-29(23)37(16-19)18-26-27(33)4-3-5-31(26)39-2/h3-9,12-13,17,19,23,29H,10-11,14-16,18H2,1-2H3/t19-,23+,29-/m1/s1
InChIKeyNIRABZKHTRBFSC-KBXCTZIRSA-N
XLogP5.56
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone with MolForge

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Related Compounds

US20250115583, Example 141
CID 168960876
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CID 10174669
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
CID 10196150
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
CID 56591158
N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
CID 56591159
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indole
CID 69835241
2-[[1-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581794
2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582603
N-[(2R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
CID 89509128
N-[(2R,3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-2,5-dimethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
CID 89509250
2-[[1-[4-(4-fluoro-2-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 89601842
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
CID 91117973

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone (CID 158348190) is 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@@H]2C[C@@H](CC(=O)c3ccc4c(c3)C(c3ccc5nn(C)cc5c3)=NC4)[C@H]1C2.
What is the InChIKey of 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
The InChIKey is NIRABZKHTRBFSC-KBXCTZIRSA-N. The full InChI is InChI=1S/C32H31FN4O2/c1-36-17-24-12-21(8-9-28(24)35-36)32-25-13-20(6-7-22(25)15-34-32)30(38)14-23-10-19-11-29(23)37(16-19)18-26-27(33)4-3-5-31(26)39-2/h3-9,12-13,17,19,23,29H,10-11,14-16,18H2,1-2H3/t19-,23+,29-/m1/s1.
What are the key properties of 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 522.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,6S)-2-[(2-fluoro-6-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 158348190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).