6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine

C16H14F6N5O3- — CID 163508942

IUPAC6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESCc1nc(N([O-])Nc2ccc(F)c(C3N=C(N)COCC3(F)F)c2)c(C(F)(F)F)o1
InChIInChI=1S/C16H14F6N5O3/c1-7-24-14(13(30-7)16(20,21)22)27(28)26-8-2-3-10(17)9(4-8)12-15(18,19)6-29-5-11(23)25-12/h2-4,12,26H,5-6H2,1H3,(H2,23,25)/q-1
InChIKeyFTXBMDFJZNWFNK-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.54
Rot. Bonds4

About 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine

6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 163508942) has the molecular formula C16H14F6N5O3- and a molecular weight of 438.31 g/mol. Its IUPAC name is 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID163508942
Molecular FormulaC16H14F6N5O3-
Molecular Weight438.31 g/mol
Exact Mass438.10
IUPAC Name6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESCc1nc(N([O-])Nc2ccc(F)c(C3N=C(N)COCC3(F)F)c2)c(C(F)(F)F)o1
InChIInChI=1S/C16H14F6N5O3/c1-7-24-14(13(30-7)16(20,21)22)27(28)26-8-2-3-10(17)9(4-8)12-15(18,19)6-29-5-11(23)25-12/h2-4,12,26H,5-6H2,1H3,(H2,23,25)/q-1
InChIKeyFTXBMDFJZNWFNK-UHFFFAOYSA-N
XLogP3.54
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine with MolForge

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Related Compounds

N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 126590979
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59250450
N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 138495197
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
CID 163838579
N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 126591031
N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-1,3-thiazole-2-carboxamide
CID 126590980
N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
CID 123152818
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759
6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid
CID 67467717
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 54579366
tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate
CID 126591085

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine (CID 163508942) is 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine is Cc1nc(N([O-])Nc2ccc(F)c(C3N=C(N)COCC3(F)F)c2)c(C(F)(F)F)o1.
What is the InChIKey of 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is FTXBMDFJZNWFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N5O3/c1-7-24-14(13(30-7)16(20,21)22)27(28)26-8-2-3-10(17)9(4-8)12-15(18,19)6-29-5-11(23)25-12/h2-4,12,26H,5-6H2,1H3,(H2,23,25)/q-1.
What are the key properties of 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine?
6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 438.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-5-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxidohydrazinyl]phenyl]-5,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 163508942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).