(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C21H20F9N5O6S — CID 66558962

IUPAC(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(N3CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc1)CC2
InChIInChI=1S/C21H20F9N5O6S/c22-18(23,20(26,27)28)19(24,25)21(29,30)42(38,39)34-9-7-32(8-10-34)13-1-3-14(4-2-13)40-12-15-5-6-33-11-16(35(36)37)31-17(33)41-15/h1-4,11,15H,5-10,12H2/t15-/m1/s1
InChIKeyABZXDVHMBQXVJI-OAHLLOKOSA-N
MW641.47 g/mol
LogP3.90
Rot. Bonds9

About (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 66558962) has the molecular formula C21H20F9N5O6S and a molecular weight of 641.47 g/mol. Its IUPAC name is (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID66558962
Molecular FormulaC21H20F9N5O6S
Molecular Weight641.47 g/mol
Exact Mass641.10
IUPAC Name(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(N3CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc1)CC2
InChIInChI=1S/C21H20F9N5O6S/c22-18(23,20(26,27)28)19(24,25)21(29,30)42(38,39)34-9-7-32(8-10-34)13-1-3-14(4-2-13)40-12-15-5-6-33-11-16(35(36)37)31-17(33)41-15/h1-4,11,15H,5-10,12H2/t15-/m1/s1
InChIKeyABZXDVHMBQXVJI-OAHLLOKOSA-N
XLogP3.90
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 66558962) is (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(N3CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc1)CC2.
What is the InChIKey of (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is ABZXDVHMBQXVJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F9N5O6S/c22-18(23,20(26,27)28)19(24,25)21(29,30)42(38,39)34-9-7-32(8-10-34)13-1-3-14(4-2-13)40-12-15-5-6-33-11-16(35(36)37)31-17(33)41-15/h1-4,11,15H,5-10,12H2/t15-/m1/s1.
What are the key properties of (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 641.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 66558962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).