(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

C27H22FN3O2 — CID 168961215

IUPAC(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@H]2C=O
InChIInChI=1S/C27H22FN3O2/c1-17-11-25-19(13-29-31(25)21-9-7-20(28)8-10-21)12-22(17)27-16-30(14-23(27)24(27)15-32)26(33)18-5-3-2-4-6-18/h2-13,15,23-24H,14,16H2,1H3/t23-,24-,27+/m1/s1
InChIKeyIZZFRAZYLXGPCT-OASJLCFRSA-N
MW439.49 g/mol
LogP4.31
Rot. Bonds4

About (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (PubChem CID 168961215) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.

Molecular Properties

Compound Name(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
PubChem CID168961215
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@H]2C=O
InChIInChI=1S/C27H22FN3O2/c1-17-11-25-19(13-29-31(25)21-9-7-20(28)8-10-21)12-22(17)27-16-30(14-23(27)24(27)15-32)26(33)18-5-3-2-4-6-18/h2-13,15,23-24H,14,16H2,1H3/t23-,24-,27+/m1/s1
InChIKeyIZZFRAZYLXGPCT-OASJLCFRSA-N
XLogP4.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-benzyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961199
[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961067
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone
CID 169012535
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
CID 168960741
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168960827
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044799
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960949
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 168961175
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(oxan-4-yl)methanone
CID 168960868
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960999
[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
CID 169012401
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 169012394

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The IUPAC name of (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (CID 168961215) is (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.
What is the SMILES notation for (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The canonical SMILES for (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@H]2C=O.
What is the InChIKey of (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The InChIKey is IZZFRAZYLXGPCT-OASJLCFRSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-17-11-25-19(13-29-31(25)21-9-7-20(28)8-10-21)12-22(17)27-16-30(14-23(27)24(27)15-32)26(33)18-5-3-2-4-6-18/h2-13,15,23-24H,14,16H2,1H3/t23-,24-,27+/m1/s1.
What are the key properties of (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde has a molecular weight of 439.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is sourced from PubChem (CID 168961215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).