(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

C15H15F3N4O4 — CID 25233067

IUPAC(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H15F3N4O4/c16-15(17,18)26-12-3-1-10(2-4-12)5-6-19-11-7-21-8-13(22(23)24)20-14(21)25-9-11/h1-4,8,11,19H,5-7,9H2/t11-/m0/s1
InChIKeyPKNYKECSJOQQDI-NSHDSACASA-N
MW372.30 g/mol
LogP2.28
Rot. Bonds6

About (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25233067) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25233067
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H15F3N4O4/c16-15(17,18)26-12-3-1-10(2-4-12)5-6-19-11-7-21-8-13(22(23)24)20-14(21)25-9-11/h1-4,8,11,19H,5-7,9H2/t11-/m0/s1
InChIKeyPKNYKECSJOQQDI-NSHDSACASA-N
XLogP2.28
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Pretomanid
CID 456199
1-[(6s)-2-Nitro-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 476515
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 476519
((S)-2-Nitro-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazin-6-yl)carbamic acid 4-trifluoromethoxy-benzyl ester
CID 476520
(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 6320903
2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 21062558
(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 25232906
(6S)-2-nitro-6-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627015
(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627338
2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913484
2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913929
7-Methyl-2-nitro-7-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50913930

Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25233067) is (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is PKNYKECSJOQQDI-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F3N4O4/c16-15(17,18)26-12-3-1-10(2-4-12)5-6-19-11-7-21-8-13(22(23)24)20-14(21)25-9-11/h1-4,8,11,19H,5-7,9H2/t11-/m0/s1.
What are the key properties of (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 372.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25233067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).