(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

C14H14F3N3O3 — CID 126682366

IUPAC(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIInChI=1S/C14H14F3N3O3/c1-13(8-6-7(20(21)22)2-3-9(8)15)10(16)11(14(17)4-5-14)23-12(18)19-13/h2-3,6,10-11H,4-5H2,1H3,(H2,18,19)/t10-,11-,13+/m0/s1
InChIKeyCPXKVPOOSMDGNO-GMXVVIOVSA-N
MW329.28 g/mol
LogP2.50
Rot. Bonds3

About (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 126682366) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID126682366
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIInChI=1S/C14H14F3N3O3/c1-13(8-6-7(20(21)22)2-3-9(8)15)10(16)11(14(17)4-5-14)23-12(18)19-13/h2-3,6,10-11H,4-5H2,1H3,(H2,18,19)/t10-,11-,13+/m0/s1
InChIKeyCPXKVPOOSMDGNO-GMXVVIOVSA-N
XLogP2.50
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
(4S,4aS,8aR)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-2-amine
CID 159224190
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003
(8R)-8-(2-fluoro-5-nitrophenyl)-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 118190065
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
CID 89438196
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118399151
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
CID 129202135
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine
CID 154688855

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (CID 126682366) is (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is C[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F.
What is the InChIKey of (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is CPXKVPOOSMDGNO-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-13(8-6-7(20(21)22)2-3-9(8)15)10(16)11(14(17)4-5-14)23-12(18)19-13/h2-3,6,10-11H,4-5H2,1H3,(H2,18,19)/t10-,11-,13+/m0/s1.
What are the key properties of (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 329.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 126682366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).