4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one

C19H27FN2O2 — CID 68913830

IUPAC4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
SMILESCCCCC1CN(CC(C)CN2C(=O)COc3ccc(F)cc32)C1
InChIInChI=1S/C19H27FN2O2/c1-3-4-5-15-11-21(12-15)9-14(2)10-22-17-8-16(20)6-7-18(17)24-13-19(22)23/h6-8,14-15H,3-5,9-13H2,1-2H3
InChIKeyYOWGSQQJCSIOAY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.31
Rot. Bonds7

About 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one

4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one (PubChem CID 68913830) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
PubChem CID68913830
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
SMILESCCCCC1CN(CC(C)CN2C(=O)COc3ccc(F)cc32)C1
InChIInChI=1S/C19H27FN2O2/c1-3-4-5-15-11-21(12-15)9-14(2)10-22-17-8-16(20)6-7-18(17)24-13-19(22)23/h6-8,14-15H,3-5,9-13H2,1-2H3
InChIKeyYOWGSQQJCSIOAY-UHFFFAOYSA-N
XLogP3.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one (CID 68913830) is 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one is CCCCC1CN(CC(C)CN2C(=O)COc3ccc(F)cc32)C1.
What is the InChIKey of 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one?
The InChIKey is YOWGSQQJCSIOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-3-4-5-15-11-21(12-15)9-14(2)10-22-17-8-16(20)6-7-18(17)24-13-19(22)23/h6-8,14-15H,3-5,9-13H2,1-2H3.
What are the key properties of 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one?
4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one has a molecular weight of 334.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 68913830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).