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

C17H18F2N4O5 — CID 86342023

IUPAC(6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)F)cc1OC1CC1)C2
InChIInChI=1S/C17H18F2N4O5/c18-16(19)28-13-2-1-10(14(5-13)27-12-3-4-12)6-20-11-7-22-8-15(23(24)25)21-17(22)26-9-11/h1-2,5,8,11-12,16,20H,3-4,6-7,9H2/t11-/m0/s1
InChIKeyLUDTWPOFEJZBAV-NSHDSACASA-N
MW396.35 g/mol
LogP2.48
Rot. Bonds8

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

(6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 86342023) has the molecular formula C17H18F2N4O5 and a molecular weight of 396.35 g/mol. Its IUPAC name is (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID86342023
Molecular FormulaC17H18F2N4O5
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name(6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)F)cc1OC1CC1)C2
InChIInChI=1S/C17H18F2N4O5/c18-16(19)28-13-2-1-10(14(5-13)27-12-3-4-12)6-20-11-7-22-8-15(23(24)25)21-17(22)26-9-11/h1-2,5,8,11-12,16,20H,3-4,6-7,9H2/t11-/m0/s1
InChIKeyLUDTWPOFEJZBAV-NSHDSACASA-N
XLogP2.48
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 86342023) is (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)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-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)F)cc1OC1CC1)C2.
What is the InChIKey of (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is LUDTWPOFEJZBAV-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F2N4O5/c18-16(19)28-13-2-1-10(14(5-13)27-12-3-4-12)6-20-11-7-22-8-15(23(24)25)21-17(22)26-9-11/h1-2,5,8,11-12,16,20H,3-4,6-7,9H2/t11-/m0/s1.
What are the key properties of (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 396.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[2-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 86342023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).