5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one

C29H29NO3 — CID 59572265

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
SMILESCc1ccc2c(c1)C(=O)Oc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C29H29NO3/c1-16-8-10-23-21(12-16)28(31)33-26-22-13-17(2)9-11-24(22)32-27(26)30(23)25-18(3)14-20(15-19(25)4)29(5,6)7/h8-15H,1-7H3
InChIKeyOBAWYQUYXALNLP-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.97
Rot. Bonds1

About 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one

5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one (PubChem CID 59572265) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
PubChem CID59572265
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
SMILESCc1ccc2c(c1)C(=O)Oc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C29H29NO3/c1-16-8-10-23-21(12-16)28(31)33-26-22-13-17(2)9-11-24(22)32-27(26)30(23)25-18(3)14-20(15-19(25)4)29(5,6)7/h8-15H,1-7H3
InChIKeyOBAWYQUYXALNLP-UHFFFAOYSA-N
XLogP7.97
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one with MolForge

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Related Compounds

10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethyl-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572326
6-(2-Methoxyphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzoxazine
CID 59572372
2-methyl-10-(2-phenylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572376
2,9-Dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzoxazine
CID 59572379
10-(2-Methoxyphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one
CID 59572382
6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-11,12-dihydro-[1]benzofuro[2,3-b][1]benzazepine
CID 59572396
2-Methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzoxazine
CID 59572400
10-(4-Methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[2,3-b][4,1]benzoxazepin-5-one
CID 59572406
10-(2-Methoxy-4-methylphenyl)furo[2,3-b][4,1]benzoxazepin-5-one
CID 59572448
9-methyl-5-(2-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
CID 59572469
2,9-Dimethyl-6-(2-phenylphenyl)-11,12-dihydro-[1]benzofuro[2,3-b][1]benzazepine
CID 59572476
10-(4-Tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one
CID 59572489

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one (CID 59572265) is 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one is Cc1ccc2c(c1)C(=O)Oc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
The InChIKey is OBAWYQUYXALNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-16-8-10-23-21(12-16)28(31)33-26-22-13-17(2)9-11-24(22)32-27(26)30(23)25-18(3)14-20(15-19(25)4)29(5,6)7/h8-15H,1-7H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one has a molecular weight of 439.56 g/mol, XLogP of 7.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one is sourced from PubChem (CID 59572265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).