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

C14H13BrF2N4O4 — CID 86342024

IUPAC(6S)-N-[[2-bromo-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)cc1Br)C2
InChIInChI=1S/C14H13BrF2N4O4/c15-11-3-10(25-13(16)17)2-1-8(11)4-18-9-5-20-6-12(21(22)23)19-14(20)24-7-9/h1-3,6,9,13,18H,4-5,7H2/t9-/m0/s1
InChIKeyHNPWXRRXNAYHJX-VIFPVBQESA-N
MW419.18 g/mol
LogP2.71
Rot. Bonds6

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

(6S)-N-[[2-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 86342024) has the molecular formula C14H13BrF2N4O4 and a molecular weight of 419.18 g/mol. Its IUPAC name is (6S)-N-[[2-bromo-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-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID86342024
Molecular FormulaC14H13BrF2N4O4
Molecular Weight419.18 g/mol
Exact Mass418.01
IUPAC Name(6S)-N-[[2-bromo-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)cc1Br)C2
InChIInChI=1S/C14H13BrF2N4O4/c15-11-3-10(25-13(16)17)2-1-8(11)4-18-9-5-20-6-12(21(22)23)19-14(20)24-7-9/h1-3,6,9,13,18H,4-5,7H2/t9-/m0/s1
InChIKeyHNPWXRRXNAYHJX-VIFPVBQESA-N
XLogP2.71
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.18
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[[2-bromo-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-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 86342024) is (6S)-N-[[2-bromo-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-bromo-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-bromo-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)cc1Br)C2.
What is the InChIKey of (6S)-N-[[2-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is HNPWXRRXNAYHJX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13BrF2N4O4/c15-11-3-10(25-13(16)17)2-1-8(11)4-18-9-5-20-6-12(21(22)23)19-14(20)24-7-9/h1-3,6,9,13,18H,4-5,7H2/t9-/m0/s1.
What are the key properties of (6S)-N-[[2-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-[[2-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 419.18 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[2-bromo-4-(difluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 86342024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).