4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile

C27H23FN4O — CID 158043326

IUPAC4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(C#N)cc3)CC[C@H]12
InChIInChI=1S/C27H23FN4O/c1-16-22-12-11-21-24(20-5-3-4-6-23(20)28)31-32(19-9-7-17(14-29)8-10-19)26(21)27(22,2)13-18-15-30-33-25(16)18/h3-10,15-16,22H,11-13H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeyDLPBOTAMWBHLQR-KRLBWHOLSA-N
MW438.51 g/mol
LogP5.72
Rot. Bonds2

About 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile

4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile (PubChem CID 158043326) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile
PubChem CID158043326
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(C#N)cc3)CC[C@H]12
InChIInChI=1S/C27H23FN4O/c1-16-22-12-11-21-24(20-5-3-4-6-23(20)28)31-32(19-9-7-17(14-29)8-10-19)26(21)27(22,2)13-18-15-30-33-25(16)18/h3-10,15-16,22H,11-13H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeyDLPBOTAMWBHLQR-KRLBWHOLSA-N
XLogP5.72
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile?
The IUPAC name of 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile (CID 158043326) is 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile?
The canonical SMILES for 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile is C[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(C#N)cc3)CC[C@H]12.
What is the InChIKey of 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile?
The InChIKey is DLPBOTAMWBHLQR-KRLBWHOLSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-16-22-12-11-21-24(20-5-3-4-6-23(20)28)31-32(19-9-7-17(14-29)8-10-19)26(21)27(22,2)13-18-15-30-33-25(16)18/h3-10,15-16,22H,11-13H2,1-2H3/t16-,22-,27-/m1/s1.
What are the key properties of 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile?
4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile has a molecular weight of 438.51 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzonitrile is sourced from PubChem (CID 158043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).