(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

C17H16F3N5O4 — CID 71550224

IUPAC(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1cc([N+](=O)[O-])cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C17H16F3N5O4/c1-28-13-5-10(25(26)27)6-22-15(13)23-9-2-3-12(18)11(4-9)17(16(19)20)8-29-7-14(21)24-17/h2-6,16H,7-8H2,1H3,(H2,21,24)(H,22,23)/t17-/m0/s1
InChIKeyMALBXUIZEBZONF-KRWDZBQOSA-N
MW411.34 g/mol
LogP2.73
Rot. Bonds6

About (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 71550224) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID71550224
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC Name(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1cc([N+](=O)[O-])cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C17H16F3N5O4/c1-28-13-5-10(25(26)27)6-22-15(13)23-9-2-3-12(18)11(4-9)17(16(19)20)8-29-7-14(21)24-17/h2-6,16H,7-8H2,1H3,(H2,21,24)(H,22,23)/t17-/m0/s1
InChIKeyMALBXUIZEBZONF-KRWDZBQOSA-N
XLogP2.73
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 78108151
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 56646113
(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
CID 118193169
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 66666231
6-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 78116834
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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (CID 71550224) is (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is COc1cc([N+](=O)[O-])cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1.
What is the InChIKey of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is MALBXUIZEBZONF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c1-28-13-5-10(25(26)27)6-22-15(13)23-9-2-3-12(18)11(4-9)17(16(19)20)8-29-7-14(21)24-17/h2-6,16H,7-8H2,1H3,(H2,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 411.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 71550224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).