4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C19H30N2O — CID 58494796

IUPAC4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCNCC3
InChIInChI=1S/C19H30N2O/c1-5-19(3,4)13-21-10-11-22-17-12-15-6-8-20-9-7-16(15)14(2)18(17)21/h12,20H,5-11,13H2,1-4H3
InChIKeySSXPGXFZZJYMLP-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.32
Rot. Bonds3

About 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58494796) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58494796
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCNCC3
InChIInChI=1S/C19H30N2O/c1-5-19(3,4)13-21-10-11-22-17-12-15-6-8-20-9-7-16(15)14(2)18(17)21/h12,20H,5-11,13H2,1-4H3
InChIKeySSXPGXFZZJYMLP-UHFFFAOYSA-N
XLogP3.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58494796) is 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is CCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCNCC3.
What is the InChIKey of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is SSXPGXFZZJYMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-5-19(3,4)13-21-10-11-22-17-12-15-6-8-20-9-7-16(15)14(2)18(17)21/h12,20H,5-11,13H2,1-4H3.
What are the key properties of 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 302.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).