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

C33H28FN3O — CID 168960827

IUPAC[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@@]2(C)c1ccccc1
InChIInChI=1S/C33H28FN3O/c1-22-17-29-24(19-35-37(29)27-15-13-26(34)14-16-27)18-28(22)33-21-36(31(38)23-9-5-3-6-10-23)20-30(33)32(33,2)25-11-7-4-8-12-25/h3-19,30H,20-21H2,1-2H3/t30-,32-,33+/m1/s1
InChIKeyFQXPRZKDKFEPMB-QYAQUCTESA-N
MW501.61 g/mol
LogP6.45
Rot. Bonds4

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

[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone (PubChem CID 168960827) has the molecular formula C33H28FN3O and a molecular weight of 501.61 g/mol. Its IUPAC name is [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
PubChem CID168960827
Molecular FormulaC33H28FN3O
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@@]2(C)c1ccccc1
InChIInChI=1S/C33H28FN3O/c1-22-17-29-24(19-35-37(29)27-15-13-26(34)14-16-27)18-28(22)33-21-36(31(38)23-9-5-3-6-10-23)20-30(33)32(33,2)25-11-7-4-8-12-25/h3-19,30H,20-21H2,1-2H3/t30-,32-,33+/m1/s1
InChIKeyFQXPRZKDKFEPMB-QYAQUCTESA-N
XLogP6.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
CID 169012401
(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
[(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
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
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916461
[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
The IUPAC name of [(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) is [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@@]2(C)c1ccccc1.
What is the InChIKey of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
The InChIKey is FQXPRZKDKFEPMB-QYAQUCTESA-N. The full InChI is InChI=1S/C33H28FN3O/c1-22-17-29-24(19-35-37(29)27-15-13-26(34)14-16-27)18-28(22)33-21-36(31(38)23-9-5-3-6-10-23)20-30(33)32(33,2)25-11-7-4-8-12-25/h3-19,30H,20-21H2,1-2H3/t30-,32-,33+/m1/s1.
What are the key properties of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone has a molecular weight of 501.61 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone is sourced from PubChem (CID 168960827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).