6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one

C20H21FN2O3 — CID 167970790

IUPAC6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CC(NCc3ccc4c(c3)NC(=O)CO4)C2)cc1F
InChIInChI=1S/C20H21FN2O3/c1-25-18-5-3-13(9-16(18)21)14-7-15(8-14)22-10-12-2-4-19-17(6-12)23-20(24)11-26-19/h2-6,9,14-15,22H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyIQUCVZLLNZSXSA-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.20
Rot. Bonds5

About 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167970790) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID167970790
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CC(NCc3ccc4c(c3)NC(=O)CO4)C2)cc1F
InChIInChI=1S/C20H21FN2O3/c1-25-18-5-3-13(9-16(18)21)14-7-15(8-14)22-10-12-2-4-19-17(6-12)23-20(24)11-26-19/h2-6,9,14-15,22H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyIQUCVZLLNZSXSA-UHFFFAOYSA-N
XLogP3.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
N-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]oxirane-2-carboxamide
CID 154879757
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
CID 110738387
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 167970790) is 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc(C2CC(NCc3ccc4c(c3)NC(=O)CO4)C2)cc1F.
What is the InChIKey of 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IQUCVZLLNZSXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-25-18-5-3-13(9-16(18)21)14-7-15(8-14)22-10-12-2-4-19-17(6-12)23-20(24)11-26-19/h2-6,9,14-15,22H,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 356.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).