(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

C33H30FN3O — CID 157236132

IUPAC(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(CF)cc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12
InChIInChI=1S/C33H30FN3O/c1-21-29-17-16-28-30(25-10-8-22(19-34)9-11-25)36-37(32(28)33(29,2)18-26-20-35-38-31(21)26)27-14-12-24(13-15-27)23-6-4-3-5-7-23/h3-15,20-21,29H,16-19H2,1-2H3/t21-,29-,33-/m1/s1
InChIKeyZDADOBDXVIPYFT-PQBWFRPHSA-N
MW503.62 g/mol
LogP7.84
Rot. Bonds4

About (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 157236132) has the molecular formula C33H30FN3O and a molecular weight of 503.62 g/mol. Its IUPAC name is (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID157236132
Molecular FormulaC33H30FN3O
Molecular Weight503.62 g/mol
Exact Mass503.24
IUPAC Name(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(CF)cc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12
InChIInChI=1S/C33H30FN3O/c1-21-29-17-16-28-30(25-10-8-22(19-34)9-11-25)36-37(32(28)33(29,2)18-26-20-35-38-31(21)26)27-14-12-24(13-15-27)23-6-4-3-5-7-23/h3-15,20-21,29H,16-19H2,1-2H3/t21-,29-,33-/m1/s1
InChIKeyZDADOBDXVIPYFT-PQBWFRPHSA-N
XLogP7.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 157236132) is (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is C[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(CF)cc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is ZDADOBDXVIPYFT-PQBWFRPHSA-N. The full InChI is InChI=1S/C33H30FN3O/c1-21-29-17-16-28-30(25-10-8-22(19-34)9-11-25)36-37(32(28)33(29,2)18-26-20-35-38-31(21)26)27-14-12-24(13-15-27)23-6-4-3-5-7-23/h3-15,20-21,29H,16-19H2,1-2H3/t21-,29-,33-/m1/s1.
What are the key properties of (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 503.62 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-3-[4-(fluoromethyl)phenyl]-6,10a-dimethyl-1-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 157236132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).