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

C33H28FN3 — CID 170044799

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESC=C(c1ccccc1)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C33H28FN3/c1-22-17-31-26(19-35-37(31)28-15-13-27(34)14-16-28)18-29(22)33-21-36(23(2)24-9-5-3-6-10-24)20-30(33)32(33)25-11-7-4-8-12-25/h3-19,30,32H,2,20-21H2,1H3/t30-,32-,33+/m0/s1
InChIKeySQRBDNYEJPJBCJ-FLPLPDKSSA-N
MW485.61 g/mol
LogP7.11
Rot. Bonds5

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

1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 170044799) has the molecular formula C33H28FN3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID170044799
Molecular FormulaC33H28FN3
Molecular Weight485.61 g/mol
Exact Mass485.23
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESC=C(c1ccccc1)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C33H28FN3/c1-22-17-31-26(19-35-37(31)28-15-13-27(34)14-16-28)18-29(22)33-21-36(23(2)24-9-5-3-6-10-24)20-30(33)32(33)25-11-7-4-8-12-25/h3-19,30,32H,2,20-21H2,1H3/t30-,32-,33+/m0/s1
InChIKeySQRBDNYEJPJBCJ-FLPLPDKSSA-N
XLogP7.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 57.11
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-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]-(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]-(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]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960949
[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-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 169012394
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
[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 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) is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole is C=C(c1ccccc1)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is SQRBDNYEJPJBCJ-FLPLPDKSSA-N. The full InChI is InChI=1S/C33H28FN3/c1-22-17-31-26(19-35-37(31)28-15-13-27(34)14-16-28)18-29(22)33-21-36(23(2)24-9-5-3-6-10-24)20-30(33)32(33)25-11-7-4-8-12-25/h3-19,30,32H,2,20-21H2,1H3/t30-,32-,33+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 485.61 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 170044799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).