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

C17H19F3N4O4 — CID 25233069

IUPAC(6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C17H19F3N4O4/c18-17(19,20)28-14-6-4-12(5-7-14)3-1-2-8-21-13-9-23-10-15(24(25)26)22-16(23)27-11-13/h4-7,10,13,21H,1-3,8-9,11H2/t13-/m0/s1
InChIKeyDDJFWSFJWYXXGK-ZDUSSCGKSA-N
MW400.36 g/mol
LogP3.06
Rot. Bonds8

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

(6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25233069) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25233069
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name(6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C17H19F3N4O4/c18-17(19,20)28-14-6-4-12(5-7-14)3-1-2-8-21-13-9-23-10-15(24(25)26)22-16(23)27-11-13/h4-7,10,13,21H,1-3,8-9,11H2/t13-/m0/s1
InChIKeyDDJFWSFJWYXXGK-ZDUSSCGKSA-N
XLogP3.06
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25233069) is (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is DDJFWSFJWYXXGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c18-17(19,20)28-14-6-4-12(5-7-14)3-1-2-8-21-13-9-23-10-15(24(25)26)22-16(23)27-11-13/h4-7,10,13,21H,1-3,8-9,11H2/t13-/m0/s1.
What are the key properties of (6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 400.36 g/mol, XLogP of 3.06, 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-[4-[4-(trifluoromethoxy)phenyl]butyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25233069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).