2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C23H21BrFN7O4 — CID 170973414

IUPAC2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cc2n(n1)CCOC2
InChIInChI=1S/C23H21BrFN7O4/c1-13(36-21-7-14(24)11-26-23(21)32(33)34)19-8-15(25)3-4-18(19)22-20(28-30(2)29-22)10-16-9-17-12-35-6-5-31(17)27-16/h3-4,7-9,11,13H,5-6,10,12H2,1-2H3/t13-/m1/s1
InChIKeyDUXCIPFAGDPRPD-CYBMUJFWSA-N
MW558.37 g/mol
LogP4.14
Rot. Bonds7

About 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 170973414) has the molecular formula C23H21BrFN7O4 and a molecular weight of 558.37 g/mol. Its IUPAC name is 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID170973414
Molecular FormulaC23H21BrFN7O4
Molecular Weight558.37 g/mol
Exact Mass557.08
IUPAC Name2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cc2n(n1)CCOC2
InChIInChI=1S/C23H21BrFN7O4/c1-13(36-21-7-14(24)11-26-23(21)32(33)34)19-8-15(25)3-4-18(19)22-20(28-30(2)29-22)10-16-9-17-12-35-6-5-31(17)27-16/h3-4,7-9,11,13H,5-6,10,12H2,1-2H3/t13-/m1/s1
InChIKeyDUXCIPFAGDPRPD-CYBMUJFWSA-N
XLogP4.14
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 170973414) is 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cc2n(n1)CCOC2.
What is the InChIKey of 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is DUXCIPFAGDPRPD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21BrFN7O4/c1-13(36-21-7-14(24)11-26-23(21)32(33)34)19-8-15(25)3-4-18(19)22-20(28-30(2)29-22)10-16-9-17-12-35-6-5-31(17)27-16/h3-4,7-9,11,13H,5-6,10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 558.37 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 170973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).