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

C18H21F3N4O4 — CID 53465372

IUPAC(6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCCCCC(N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O4/c1-2-3-4-15(12-5-7-14(8-6-12)29-18(19,20)21)22-13-9-24-10-16(25(26)27)23-17(24)28-11-13/h5-8,10,13,15,22H,2-4,9,11H2,1H3/t13-,15?/m0/s1
InChIKeyPOOYYDWBMWNHSE-CFMCSPIPSA-N
MW414.38 g/mol
LogP3.97
Rot. Bonds8

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

(6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 53465372) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID53465372
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name(6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCCCCC(N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O4/c1-2-3-4-15(12-5-7-14(8-6-12)29-18(19,20)21)22-13-9-24-10-16(25(26)27)23-17(24)28-11-13/h5-8,10,13,15,22H,2-4,9,11H2,1H3/t13-,15?/m0/s1
InChIKeyPOOYYDWBMWNHSE-CFMCSPIPSA-N
XLogP3.97
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.97
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 53465372) is (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is CCCCC(N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is POOYYDWBMWNHSE-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-2-3-4-15(12-5-7-14(8-6-12)29-18(19,20)21)22-13-9-24-10-16(25(26)27)23-17(24)28-11-13/h5-8,10,13,15,22H,2-4,9,11H2,1H3/t13-,15?/m0/s1.
What are the key properties of (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 414.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-N-[1-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 53465372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).