1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

C20H21N3O — CID 118291418

IUPAC1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCC1c2oncc2CC2(c3ccccc3)c3c(cnn3C)CCC12
InChIInChI=1S/C20H21N3O/c1-13-17-9-8-14-11-21-23(2)19(14)20(17,16-6-4-3-5-7-16)10-15-12-22-24-18(13)15/h3-7,11-13,17H,8-10H2,1-2H3
InChIKeyZFNNCRWZFZWHKY-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.62
Rot. Bonds1

About 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 118291418) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID118291418
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCC1c2oncc2CC2(c3ccccc3)c3c(cnn3C)CCC12
InChIInChI=1S/C20H21N3O/c1-13-17-9-8-14-11-21-23(2)19(14)20(17,16-6-4-3-5-7-16)10-15-12-22-24-18(13)15/h3-7,11-13,17H,8-10H2,1-2H3
InChIKeyZFNNCRWZFZWHKY-UHFFFAOYSA-N
XLogP3.62
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 118291418) is 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is CC1c2oncc2CC2(c3ccccc3)c3c(cnn3C)CCC12.
What is the InChIKey of 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is ZFNNCRWZFZWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-17-9-8-14-11-21-23(2)19(14)20(17,16-6-4-3-5-7-16)10-15-12-22-24-18(13)15/h3-7,11-13,17H,8-10H2,1-2H3.
What are the key properties of 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 319.41 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 118291418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).