7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one

C19H21FN2O2 — CID 82229031

IUPAC7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(Cc2cccc(F)c2)Oc2cc(N)ccc21
InChIInChI=1S/C19H21FN2O2/c1-2-3-9-22-16-8-7-15(21)12-17(16)24-18(19(22)23)11-13-5-4-6-14(20)10-13/h4-8,10,12,18H,2-3,9,11,21H2,1H3
InChIKeyBWFBTLLSQZIIDC-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.54
Rot. Bonds5

About 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one

7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 82229031) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID82229031
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(Cc2cccc(F)c2)Oc2cc(N)ccc21
InChIInChI=1S/C19H21FN2O2/c1-2-3-9-22-16-8-7-15(21)12-17(16)24-18(19(22)23)11-13-5-4-6-14(20)10-13/h4-8,10,12,18H,2-3,9,11,21H2,1H3
InChIKeyBWFBTLLSQZIIDC-UHFFFAOYSA-N
XLogP3.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214
6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229315
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82229052
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 62987546
(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 93052119
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82229366
3-amino-5-fluoro-1-octyl-3H-indol-2-one
CID 43254783
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
CID 79354843

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one (CID 82229031) is 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one is CCCCN1C(=O)C(Cc2cccc(F)c2)Oc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is BWFBTLLSQZIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-2-3-9-22-16-8-7-15(21)12-17(16)24-18(19(22)23)11-13-5-4-6-14(20)10-13/h4-8,10,12,18H,2-3,9,11,21H2,1H3.
What are the key properties of 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 328.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).