6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine

C23H29N3O — CID 129081840

IUPAC6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1ccc2c(CC(C)(C)c3ccc4c(c3)NCCO4)[nH]nc2c1
InChIInChI=1S/C23H29N3O/c1-22(2,3)15-6-8-17-18(12-15)25-26-20(17)14-23(4,5)16-7-9-21-19(13-16)24-10-11-27-21/h6-9,12-13,24H,10-11,14H2,1-5H3,(H,25,26)
InChIKeyPBCUXIKPXQJFQL-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.18
Rot. Bonds3

About 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine

6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 129081840) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID129081840
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1ccc2c(CC(C)(C)c3ccc4c(c3)NCCO4)[nH]nc2c1
InChIInChI=1S/C23H29N3O/c1-22(2,3)15-6-8-17-18(12-15)25-26-20(17)14-23(4,5)16-7-9-21-19(13-16)24-10-11-27-21/h6-9,12-13,24H,10-11,14H2,1-5H3,(H,25,26)
InChIKeyPBCUXIKPXQJFQL-UHFFFAOYSA-N
XLogP5.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 129081840) is 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)c1ccc2c(CC(C)(C)c3ccc4c(c3)NCCO4)[nH]nc2c1.
What is the InChIKey of 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PBCUXIKPXQJFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-22(2,3)15-6-8-17-18(12-15)25-26-20(17)14-23(4,5)16-7-9-21-19(13-16)24-10-11-27-21/h6-9,12-13,24H,10-11,14H2,1-5H3,(H,25,26).
What are the key properties of 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 363.51 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6-tert-butyl-2H-indazol-3-yl)-2-methylpropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 129081840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).