2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C21H26N2O3 — CID 134786676

IUPAC2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CC(C(C)(C)C)Oc3nc(C)ccc3C2=O)cc1
InChIInChI=1S/C21H26N2O3/c1-14-6-11-17-19(22-14)26-18(21(2,3)4)13-23(20(17)24)12-15-7-9-16(25-5)10-8-15/h6-11,18H,12-13H2,1-5H3
InChIKeyAKKJBXBURASFMO-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.85
Rot. Bonds3

About 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 134786676) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID134786676
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CC(C(C)(C)C)Oc3nc(C)ccc3C2=O)cc1
InChIInChI=1S/C21H26N2O3/c1-14-6-11-17-19(22-14)26-18(21(2,3)4)13-23(20(17)24)12-15-7-9-16(25-5)10-8-15/h6-11,18H,12-13H2,1-5H3
InChIKeyAKKJBXBURASFMO-UHFFFAOYSA-N
XLogP3.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 134786676) is 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is COc1ccc(CN2CC(C(C)(C)C)Oc3nc(C)ccc3C2=O)cc1.
What is the InChIKey of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is AKKJBXBURASFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-6-11-17-19(22-14)26-18(21(2,3)4)13-23(20(17)24)12-15-7-9-16(25-5)10-8-15/h6-11,18H,12-13H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 354.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-methoxyphenyl)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).