N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide

C16H15F2N5O3 — CID 50913367

IUPACN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESNC1=NC(c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)(C(F)F)COC1
InChIInChI=1S/C16H15F2N5O3/c17-15(18)16(8-26-7-12(19)21-16)9-2-1-3-10(6-9)20-14(25)11-4-5-13(24)23-22-11/h1-6,15H,7-8H2,(H2,19,21)(H,20,25)(H,23,24)
InChIKeyITKSWDNVBCEALA-UHFFFAOYSA-N
MW363.32 g/mol
LogP0.87
Rot. Bonds4

About N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 50913367) has the molecular formula C16H15F2N5O3 and a molecular weight of 363.32 g/mol. Its IUPAC name is N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID50913367
Molecular FormulaC16H15F2N5O3
Molecular Weight363.32 g/mol
Exact Mass363.11
IUPAC NameN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESNC1=NC(c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)(C(F)F)COC1
InChIInChI=1S/C16H15F2N5O3/c17-15(18)16(8-26-7-12(19)21-16)9-2-1-3-10(6-9)20-14(25)11-4-5-13(24)23-22-11/h1-6,15H,7-8H2,(H2,19,21)(H,20,25)(H,23,24)
InChIKeyITKSWDNVBCEALA-UHFFFAOYSA-N
XLogP0.87
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 50913947
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 56645305
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-3H-pyridine-3-carboxamide
CID 91668579
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 58118867
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 50991030
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorocyclobutane-1-carboxamide
CID 50991032
(RS)-N-[3-(5-Amino-3-methyl-3,6-dihydro-2H-[1,4]oxazin-3-yl)-4-fluoro-phenyl]-3,3,3-trifluoro-propionamide
CID 50991223
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2,3,3-tetrafluoropropanamide
CID 50991319
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-fluoropropanamide
CID 50991322
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methylpropanamide
CID 50991409
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoropropanamide
CID 50991410
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 50991411

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 50913367) is N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide is NC1=NC(c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)(C(F)F)COC1.
What is the InChIKey of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is ITKSWDNVBCEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O3/c17-15(18)16(8-26-7-12(19)21-16)9-2-1-3-10(6-9)20-14(25)11-4-5-13(24)23-22-11/h1-6,15H,7-8H2,(H2,19,21)(H,20,25)(H,23,24).
What are the key properties of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 363.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 50913367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).