N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C17H22FN3O4 — CID 167929632

IUPACN-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(CNC(=O)CCF)CN(C)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C17H22FN3O4/c1-11(8-19-15(22)5-6-18)9-21(2)17(24)12-3-4-13-14(7-12)25-10-16(23)20-13/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQRVRUTWOYFWITE-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.20
Rot. Bonds7

About N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 167929632) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID167929632
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC NameN-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(CNC(=O)CCF)CN(C)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C17H22FN3O4/c1-11(8-19-15(22)5-6-18)9-21(2)17(24)12-3-4-13-14(7-12)25-10-16(23)20-13/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQRVRUTWOYFWITE-UHFFFAOYSA-N
XLogP1.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417
N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 166370616
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 61006659
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 26960552
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 167929632) is N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(CNC(=O)CCF)CN(C)C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is QRVRUTWOYFWITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-11(8-19-15(22)5-6-18)9-21(2)17(24)12-3-4-13-14(7-12)25-10-16(23)20-13/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoropropanoylamino)-2-methylpropyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 167929632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).