N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline

C15H15F3N4O4 — CID 162673824

IUPACN-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCC1(CNc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C15H15F3N4O4/c1-14(6-7-21-8-12(22(23)24)20-13(21)26-14)9-19-10-2-4-11(5-3-10)25-15(16,17)18/h2-5,8,19H,6-7,9H2,1H3
InChIKeyBXJKRGSHQJJBHZ-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.34
Rot. Bonds5

About N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 162673824) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID162673824
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC NameN-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCC1(CNc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C15H15F3N4O4/c1-14(6-7-21-8-12(22(23)24)20-13(21)26-14)9-19-10-2-4-11(5-3-10)25-15(16,17)18/h2-5,8,19H,6-7,9H2,1H3
InChIKeyBXJKRGSHQJJBHZ-UHFFFAOYSA-N
XLogP3.34
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Delamanid
CID 6480466
4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953342
(4-Trifluoromethoxy-phenyl)carbamic acid (S)-2-nitro-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazin-6-yl ester
CID 476514
1-[(6s)-2-Nitro-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 476515
2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 11756905
(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-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 50916528
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 57403983
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methoxyphenylcarbamate
CID 4454571
(6S)-2-nitro-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 25233067
(6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 53465372
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 53465374

Frequently Asked Questions

What is the IUPAC name of N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline (CID 162673824) is N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline is CC1(CNc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is BXJKRGSHQJJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-14(6-7-21-8-12(22(23)24)20-13(21)26-14)9-19-10-2-4-11(5-3-10)25-15(16,17)18/h2-5,8,19H,6-7,9H2,1H3.
What are the key properties of N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 372.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 162673824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).