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

C19H23F3N6O4 — CID 53465822

IUPAC(6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCN1CCN(c2cc(CN[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C19H23F3N6O4/c1-25-4-6-26(7-5-25)15-8-13(2-3-16(15)32-19(20,21)22)9-23-14-10-27-11-17(28(29)30)24-18(27)31-12-14/h2-3,8,11,14,23H,4-7,9-10,12H2,1H3/t14-/m0/s1
InChIKeyNJCXAVDQOHNBHT-AWEZNQCLSA-N
MW456.43 g/mol
LogP1.99
Rot. Bonds6

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

(6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 53465822) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID53465822
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCN1CCN(c2cc(CN[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C19H23F3N6O4/c1-25-4-6-26(7-5-25)15-8-13(2-3-16(15)32-19(20,21)22)9-23-14-10-27-11-17(28(29)30)24-18(27)31-12-14/h2-3,8,11,14,23H,4-7,9-10,12H2,1H3/t14-/m0/s1
InChIKeyNJCXAVDQOHNBHT-AWEZNQCLSA-N
XLogP1.99
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 53465822) is (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is CN1CCN(c2cc(CN[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccc2OC(F)(F)F)CC1.
What is the InChIKey of (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is NJCXAVDQOHNBHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23F3N6O4/c1-25-4-6-26(7-5-25)15-8-13(2-3-16(15)32-19(20,21)22)9-23-14-10-27-11-17(28(29)30)24-18(27)31-12-14/h2-3,8,11,14,23H,4-7,9-10,12H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 456.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[3-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 53465822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).