N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide

C18H17F3N4O3 — CID 67232798

IUPACN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCC1(c2cc(NC(=O)c3ncoc3C3CC3)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H17F3N4O3/c1-17(18(20,21)7-27-16(22)25-17)11-6-10(4-5-12(11)19)24-15(26)13-14(9-2-3-9)28-8-23-13/h4-6,8-9H,2-3,7H2,1H3,(H2,22,25)(H,24,26)
InChIKeyTXNQBZIGDFAADI-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.14
Rot. Bonds4

About N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide

N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide (PubChem CID 67232798) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
PubChem CID67232798
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC NameN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCC1(c2cc(NC(=O)c3ncoc3C3CC3)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H17F3N4O3/c1-17(18(20,21)7-27-16(22)25-17)11-6-10(4-5-12(11)19)24-15(26)13-14(9-2-3-9)28-8-23-13/h4-6,8-9H,2-3,7H2,1H3,(H2,22,25)(H,24,26)
InChIKeyTXNQBZIGDFAADI-UHFFFAOYSA-N
XLogP3.14
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-(5-cyclopropyl-1,3-oxazole-4-carbonyl)carbamic acid
CID 53241301
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]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 67233228
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
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]-5-ethoxypyridine-2-carboxamide
CID 71305034
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
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
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144
(4R)-5,5-difluoro-4-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-4-methyl-6H-1,3-oxazin-2-amine
CID 71008966

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]-5-cyclopropyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide is CC1(c2cc(NC(=O)c3ncoc3C3CC3)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]-5-cyclopropyl-1,3-oxazole-4-carboxamide?
The InChIKey is TXNQBZIGDFAADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-17(18(20,21)7-27-16(22)25-17)11-6-10(4-5-12(11)19)24-15(26)13-14(9-2-3-9)28-8-23-13/h4-6,8-9H,2-3,7H2,1H3,(H2,22,25)(H,24,26).
What are the key properties of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide?
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-cyclopropyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 67232798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).