2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one

C19H24N4O3 — CID 110213702

IUPAC2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1Cc2ccccc2OC2(CCOCC2)C1
InChIInChI=1S/C19H24N4O3/c1-15(10-23-14-20-13-21-23)18(24)22-11-16-4-2-3-5-17(16)26-19(12-22)6-8-25-9-7-19/h2-5,13-15H,6-12H2,1H3
InChIKeyLOTKBRCXPHAIHS-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.88
Rot. Bonds3

About 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one

2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 110213702) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID110213702
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1Cc2ccccc2OC2(CCOCC2)C1
InChIInChI=1S/C19H24N4O3/c1-15(10-23-14-20-13-21-23)18(24)22-11-16-4-2-3-5-17(16)26-19(12-22)6-8-25-9-7-19/h2-5,13-15H,6-12H2,1H3
InChIKeyLOTKBRCXPHAIHS-UHFFFAOYSA-N
XLogP1.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 110213702) is 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one is CC(Cn1cncn1)C(=O)N1Cc2ccccc2OC2(CCOCC2)C1.
What is the InChIKey of 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is LOTKBRCXPHAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-15(10-23-14-20-13-21-23)18(24)22-11-16-4-2-3-5-17(16)26-19(12-22)6-8-25-9-7-19/h2-5,13-15H,6-12H2,1H3.
What are the key properties of 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 356.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 110213702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).