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

C33H28FN3O2 — CID 168960741

IUPAC[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H]3[C@@H](c4ccccc4)[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)c1
InChIInChI=1S/C33H28FN3O2/c1-21-15-30-24(18-35-37(30)26-13-11-25(34)12-14-26)17-28(21)33-20-36(32(38)23-9-6-10-27(16-23)39-2)19-29(33)31(33)22-7-4-3-5-8-22/h3-18,29,31H,19-20H2,1-2H3/t29-,31-,33+/m1/s1
InChIKeyLIEYXWGZHWHIIR-MQCKJSQQSA-N
MW517.60 g/mol
LogP6.29
Rot. Bonds5

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

[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone (PubChem CID 168960741) has the molecular formula C33H28FN3O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
PubChem CID168960741
Molecular FormulaC33H28FN3O2
Molecular Weight517.60 g/mol
Exact Mass517.22
IUPAC Name[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H]3[C@@H](c4ccccc4)[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)c1
InChIInChI=1S/C33H28FN3O2/c1-21-15-30-24(18-35-37(30)26-13-11-25(34)12-14-26)17-28(21)33-20-36(32(38)23-9-6-10-27(16-23)39-2)19-29(33)31(33)22-7-4-3-5-8-22/h3-18,29,31H,19-20H2,1-2H3/t29-,31-,33+/m1/s1
InChIKeyLIEYXWGZHWHIIR-MQCKJSQQSA-N
XLogP6.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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-[(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,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
CID 168961215
[(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]-[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
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
5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole
CID 168960894
[(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-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044618
[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-bicyclo[3.1.0]hexanyl]-phenylmethanone
CID 169012401

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(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) is [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2C[C@@H]3[C@@H](c4ccccc4)[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)c1.
What is the InChIKey of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone?
The InChIKey is LIEYXWGZHWHIIR-MQCKJSQQSA-N. The full InChI is InChI=1S/C33H28FN3O2/c1-21-15-30-24(18-35-37(30)26-13-11-25(34)12-14-26)17-28(21)33-20-36(32(38)23-9-6-10-27(16-23)39-2)19-29(33)31(33)22-7-4-3-5-8-22/h3-18,29,31H,19-20H2,1-2H3/t29-,31-,33+/m1/s1.
What are the key properties of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone?
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone has a molecular weight of 517.60 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 168960741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).