1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one

C29H28FN3O — CID 168960805

IUPAC1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)C(C)C)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C29H28FN3O/c1-18(2)28(34)32-16-25-27(20-7-5-4-6-8-20)29(25,17-32)24-14-21-15-31-33(26(21)13-19(24)3)23-11-9-22(30)10-12-23/h4-15,18,25,27H,16-17H2,1-3H3/t25-,27-,29+/m0/s1
InChIKeyXOHWMZNLTQTTJU-MDZVADFISA-N
MW453.56 g/mol
LogP5.62
Rot. Bonds4

About 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one

1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one (PubChem CID 168960805) has the molecular formula C29H28FN3O and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one
PubChem CID168960805
Molecular FormulaC29H28FN3O
Molecular Weight453.56 g/mol
Exact Mass453.22
IUPAC Name1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)C(C)C)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C29H28FN3O/c1-18(2)28(34)32-16-25-27(20-7-5-4-6-8-20)29(25,17-32)24-14-21-15-31-33(26(21)13-19(24)3)23-11-9-22(30)10-12-23/h4-15,18,25,27H,16-17H2,1-3H3/t25-,27-,29+/m0/s1
InChIKeyXOHWMZNLTQTTJU-MDZVADFISA-N
XLogP5.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
CID 59251119
1-{4-[1-(3-aminomethylphenyl)-7-fluoro-3-methyl-1H-indazol-6-yl]phenyl}pyrrolidin-2-one
CID 11509879
1-{4-[1-(3-aminomethylphenyl)-7-fluoro-3-methyl-1H-indazol-6-yl]phenyl}piperidin-2-one
CID 11704628
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide
CID 24936446
4-(naphthalen-2-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205317
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-phenylacetamide
CID 59251049
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 59251088
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125499
2-ethyl-N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]butanamide
CID 45270935
N-[[1-(2,3-dimethylphenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45270944
N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-2,2-dimethylpentanamide
CID 45273570

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one (CID 168960805) is 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)C(C)C)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
The InChIKey is XOHWMZNLTQTTJU-MDZVADFISA-N. The full InChI is InChI=1S/C29H28FN3O/c1-18(2)28(34)32-16-25-27(20-7-5-4-6-8-20)29(25,17-32)24-14-21-15-31-33(26(21)13-19(24)3)23-11-9-22(30)10-12-23/h4-15,18,25,27H,16-17H2,1-3H3/t25-,27-,29+/m0/s1.
What are the key properties of 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one has a molecular weight of 453.56 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 168960805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).