(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one

C25H27N3O2 — CID 118753642

IUPAC(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one
SMILESCC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3
InChIInChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1
InChIKeyLYLIIGQPIKTONH-RUZDIDTESA-N
MW401.51 g/mol
LogP4.94
Rot. Bonds4

About (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one

(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one (PubChem CID 118753642) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one.

Molecular Properties

Compound Name(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one
PubChem CID118753642
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one
SMILESCC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3
InChIInChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1
InChIKeyLYLIIGQPIKTONH-RUZDIDTESA-N
XLogP4.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one?
The IUPAC name of (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one (CID 118753642) is (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one.
What is the SMILES notation for (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one?
The canonical SMILES for (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one is CC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3.
What is the InChIKey of (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one?
The InChIKey is LYLIIGQPIKTONH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1.
What are the key properties of (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one?
(9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one has a molecular weight of 401.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-3-tert-butyl-9a-(2-phenoxyethyl)-9,10-dihydro-8H-indeno[2,1-e]benzotriazol-7-one is sourced from PubChem (CID 118753642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).