6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C16H21NO3 — CID 58483740

IUPAC6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(CC3CC3)cc21
InChIInChI=1S/C16H21NO3/c1-19-8-2-7-17-14-10-13(9-12-3-4-12)5-6-15(14)20-11-16(17)18/h5-6,10,12H,2-4,7-9,11H2,1H3
InChIKeyZCWDOZVSSXJMTK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds6

About 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 58483740) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID58483740
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(CC3CC3)cc21
InChIInChI=1S/C16H21NO3/c1-19-8-2-7-17-14-10-13(9-12-3-4-12)5-6-15(14)20-11-16(17)18/h5-6,10,12H,2-4,7-9,11H2,1H3
InChIKeyZCWDOZVSSXJMTK-UHFFFAOYSA-N
XLogP2.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 58483740) is 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(CC3CC3)cc21.
What is the InChIKey of 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is ZCWDOZVSSXJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-8-2-7-17-14-10-13(9-12-3-4-12)5-6-15(14)20-11-16(17)18/h5-6,10,12H,2-4,7-9,11H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 275.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 58483740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).