N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide

C18H16F3N3O3 — CID 67233464

IUPACN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC1(c2cc(NC(=O)C=Cc3ccco3)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H16F3N3O3/c1-17(18(20,21)10-27-16(22)24-17)13-9-11(4-6-14(13)19)23-15(25)7-5-12-3-2-8-26-12/h2-9H,10H2,1H3,(H2,22,24)(H,23,25)
InChIKeyQHWATXXEPNOIEC-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.27
Rot. Bonds4

About N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide

N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 67233464) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID67233464
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC NameN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC1(c2cc(NC(=O)C=Cc3ccco3)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H16F3N3O3/c1-17(18(20,21)10-27-16(22)24-17)13-9-11(4-6-14(13)19)23-15(25)7-5-12-3-2-8-26-12/h2-9H,10H2,1H3,(H2,22,24)(H,23,25)
InChIKeyQHWATXXEPNOIEC-UHFFFAOYSA-N
XLogP3.27
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 67234953
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
CID 67232798
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3,5-dichloropyrazine-2-carboxamide
CID 57480381
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 53241206
(E)-N-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 802779
N-(4-bromo-3-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 77069436
3-(furan-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4799293
N-[[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
CID 67252603
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1489531
(4R)-5,5-difluoro-4-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-4-methyl-6H-1,3-oxazin-2-amine
CID 71008966
N-[2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]propan-2-yl]-1,3-oxazole-4-carboxamide
CID 67254811

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide (CID 67233464) is N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide is CC1(c2cc(NC(=O)C=Cc3ccco3)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is QHWATXXEPNOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-17(18(20,21)10-27-16(22)24-17)13-9-11(4-6-14(13)19)23-15(25)7-5-12-3-2-8-26-12/h2-9H,10H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide?
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 379.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 67233464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).