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

C18H28N2O2 — CID 126703645

IUPAC4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCC(C)CN1CCOc2cc3c(c(C)c21)CCNCC3
InChIInChI=1S/C18H28N2O2/c1-13(12-21-3)11-20-8-9-22-17-10-15-4-6-19-7-5-16(15)14(2)18(17)20/h10,13,19H,4-9,11-12H2,1-3H3
InChIKeyZCUZLQYRKWQKLS-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.16
Rot. Bonds4

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

4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 126703645) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID126703645
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCC(C)CN1CCOc2cc3c(c(C)c21)CCNCC3
InChIInChI=1S/C18H28N2O2/c1-13(12-21-3)11-20-8-9-22-17-10-15-4-6-19-7-5-16(15)14(2)18(17)20/h10,13,19H,4-9,11-12H2,1-3H3
InChIKeyZCUZLQYRKWQKLS-UHFFFAOYSA-N
XLogP2.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 126703645) is 4-(3-methoxy-2-methylpropyl)-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-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is COCC(C)CN1CCOc2cc3c(c(C)c21)CCNCC3.
What is the InChIKey of 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is ZCUZLQYRKWQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(12-21-3)11-20-8-9-22-17-10-15-4-6-19-7-5-16(15)14(2)18(17)20/h10,13,19H,4-9,11-12H2,1-3H3.
What are the key properties of 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 304.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 126703645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).