[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone

C34H29FN2O — CID 169012401

IUPAC[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CC(C(=O)c3ccccc3)C[C@H]1[C@@]2(C)c1ccccc1
InChIInChI=1S/C34H29FN2O/c1-22-17-30-25(21-36-37(30)28-15-13-27(35)14-16-28)18-29(22)34-20-24(32(38)23-9-5-3-6-10-23)19-31(34)33(34,2)26-11-7-4-8-12-26/h3-18,21,24,31H,19-20H2,1-2H3/t24?,31-,33+,34+/m0/s1
InChIKeyHSAALMXELBGACB-OCQRVIGSSA-N
MW500.62 g/mol
LogP7.59
Rot. Bonds5

About [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone

[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone (PubChem CID 169012401) has the molecular formula C34H29FN2O and a molecular weight of 500.62 g/mol. Its IUPAC name is [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
PubChem CID169012401
Molecular FormulaC34H29FN2O
Molecular Weight500.62 g/mol
Exact Mass500.23
IUPAC Name[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CC(C(=O)c3ccccc3)C[C@H]1[C@@]2(C)c1ccccc1
InChIInChI=1S/C34H29FN2O/c1-22-17-30-25(21-36-37(30)28-15-13-27(35)14-16-28)18-29(22)34-20-24(32(38)23-9-5-3-6-10-23)19-31(34)33(34,2)26-11-7-4-8-12-26/h3-18,21,24,31H,19-20H2,1-2H3/t24?,31-,33+,34+/m0/s1
InChIKeyHSAALMXELBGACB-OCQRVIGSSA-N
XLogP7.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
CID 168961215
[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
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
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362
[(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-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(oxan-4-yl)methanone
CID 168960868
[(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
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 168961195
1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
CID 168961187
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5,5-dimethyl-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 156742102

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone?
The IUPAC name of [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone (CID 169012401) is [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone.
What is the SMILES notation for [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone?
The canonical SMILES for [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CC(C(=O)c3ccccc3)C[C@H]1[C@@]2(C)c1ccccc1.
What is the InChIKey of [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone?
The InChIKey is HSAALMXELBGACB-OCQRVIGSSA-N. The full InChI is InChI=1S/C34H29FN2O/c1-22-17-30-25(21-36-37(30)28-15-13-27(35)14-16-28)18-29(22)34-20-24(32(38)23-9-5-3-6-10-23)19-31(34)33(34,2)26-11-7-4-8-12-26/h3-18,21,24,31H,19-20H2,1-2H3/t24?,31-,33+,34+/m0/s1.
What are the key properties of [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone?
[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone has a molecular weight of 500.62 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone is sourced from PubChem (CID 169012401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).