N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C17H22FN3O4 — CID 166370616

IUPACN-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN(CCCN(C)C(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)CCF
InChIInChI=1S/C17H22FN3O4/c1-20(16(23)6-7-18)8-3-9-21(2)17(24)12-4-5-14-13(10-12)19-15(22)11-25-14/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,22)
InChIKeySQXBEWKMNHPPPD-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.30
Rot. Bonds7

About N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 166370616) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID166370616
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC NameN-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN(CCCN(C)C(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)CCF
InChIInChI=1S/C17H22FN3O4/c1-20(16(23)6-7-18)8-3-9-21(2)17(24)12-4-5-14-13(10-12)19-15(22)11-25-14/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,22)
InChIKeySQXBEWKMNHPPPD-UHFFFAOYSA-N
XLogP1.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17463334
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 167929632
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
3-hydroxy-N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 115139190

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 166370616) is N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CN(CCCN(C)C(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)CCF.
What is the InChIKey of N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is SQXBEWKMNHPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-20(16(23)6-7-18)8-3-9-21(2)17(24)12-4-5-14-13(10-12)19-15(22)11-25-14/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,22).
What are the key properties of N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 166370616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).