(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C19H24BN3O6 — CID 44627665

IUPAC(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCC1(C)OB(c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)OC1(C)C
InChIInChI=1S/C19H24BN3O6/c1-18(2)19(3,4)29-20(28-18)14-7-5-13(6-8-14)11-26-15-9-22-10-16(23(24)25)21-17(22)27-12-15/h5-8,10,15H,9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyRGOVMELSEFXKIM-HNNXBMFYSA-N
MW401.23 g/mol
LogP2.07
Rot. Bonds5

About (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44627665) has the molecular formula C19H24BN3O6 and a molecular weight of 401.23 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44627665
Molecular FormulaC19H24BN3O6
Molecular Weight401.23 g/mol
Exact Mass401.18
IUPAC Name(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCC1(C)OB(c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)OC1(C)C
InChIInChI=1S/C19H24BN3O6/c1-18(2)19(3,4)29-20(28-18)14-7-5-13(6-8-14)11-26-15-9-22-10-16(23(24)25)21-17(22)27-12-15/h5-8,10,15H,9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyRGOVMELSEFXKIM-HNNXBMFYSA-N
XLogP2.07
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44627665) is (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is CC1(C)OB(c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)OC1(C)C.
What is the InChIKey of (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is RGOVMELSEFXKIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24BN3O6/c1-18(2)19(3,4)29-20(28-18)14-7-5-13(6-8-14)11-26-15-9-22-10-16(23(24)25)21-17(22)27-12-15/h5-8,10,15H,9,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 401.23 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).