10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one

C25H27NO3 — CID 59572489

IUPAC10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one
SMILESCc1ccc2c(c1)C(=O)Oc1cc(C)oc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C25H27NO3/c1-14-8-9-20-19(10-14)24(27)29-21-13-17(4)28-23(21)26(20)22-15(2)11-18(12-16(22)3)25(5,6)7/h8-13H,1-7H3
InChIKeyYASPFFFLRTXNFE-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.81
Rot. Bonds1

About 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one

10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one (PubChem CID 59572489) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one.

Molecular Properties

Compound Name10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one
PubChem CID59572489
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one
SMILESCc1ccc2c(c1)C(=O)Oc1cc(C)oc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C25H27NO3/c1-14-8-9-20-19(10-14)24(27)29-21-13-17(4)28-23(21)26(20)22-15(2)11-18(12-16(22)3)25(5,6)7/h8-13H,1-7H3
InChIKeyYASPFFFLRTXNFE-UHFFFAOYSA-N
XLogP6.81
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one?
The IUPAC name of 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one (CID 59572489) is 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one.
What is the SMILES notation for 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one?
The canonical SMILES for 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one is Cc1ccc2c(c1)C(=O)Oc1cc(C)oc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one?
The InChIKey is YASPFFFLRTXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-14-8-9-20-19(10-14)24(27)29-21-13-17(4)28-23(21)26(20)22-15(2)11-18(12-16(22)3)25(5,6)7/h8-13H,1-7H3.
What are the key properties of 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one?
10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one has a molecular weight of 389.50 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylfuro[2,3-b][4,1]benzoxazepin-5-one is sourced from PubChem (CID 59572489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).