2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide

C35H29N7O9 — CID 143999246

IUPAC2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCON3c4ccc(-c5cc(-c6cc(OC)c(OC)c(C(=O)N=[N+]=[N-])c6)on5)cc43)c(OC)c1)N2
InChIInChI=1S/C35H29N7O9/c1-45-21-7-8-24-22(15-21)34(43)38-33(37-24)19-6-10-28(30(13-19)46-2)49-17-50-42-26-9-5-18(12-27(26)42)25-16-29(51-40-25)20-11-23(35(44)39-41-36)32(48-4)31(14-20)47-3/h5-16,33,37H,17H2,1-4H3,(H,38,43)
InChIKeyPUUKNARLZVXRAJ-UHFFFAOYSA-N
MW691.66 g/mol
LogP6.77
Rot. Bonds12

About 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide

2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide (PubChem CID 143999246) has the molecular formula C35H29N7O9 and a molecular weight of 691.66 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide.

Molecular Properties

Compound Name2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide
PubChem CID143999246
Molecular FormulaC35H29N7O9
Molecular Weight691.66 g/mol
Exact Mass691.20
IUPAC Name2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCON3c4ccc(-c5cc(-c6cc(OC)c(OC)c(C(=O)N=[N+]=[N-])c6)on5)cc43)c(OC)c1)N2
InChIInChI=1S/C35H29N7O9/c1-45-21-7-8-24-22(15-21)34(43)38-33(37-24)19-6-10-28(30(13-19)46-2)49-17-50-42-26-9-5-18(12-27(26)42)25-16-29(51-40-25)20-11-23(35(44)39-41-36)32(48-4)31(14-20)47-3/h5-16,33,37H,17H2,1-4H3,(H,38,43)
InChIKeyPUUKNARLZVXRAJ-UHFFFAOYSA-N
XLogP6.77
TPSA191.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide?
The IUPAC name of 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide (CID 143999246) is 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide.
What is the SMILES notation for 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide?
The canonical SMILES for 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide is COc1ccc2c(c1)C(=O)NC(c1ccc(OCON3c4ccc(-c5cc(-c6cc(OC)c(OC)c(C(=O)N=[N+]=[N-])c6)on5)cc43)c(OC)c1)N2.
What is the InChIKey of 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide?
The InChIKey is PUUKNARLZVXRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O9/c1-45-21-7-8-24-22(15-21)34(43)38-33(37-24)19-6-10-28(30(13-19)46-2)49-17-50-42-26-9-5-18(12-27(26)42)25-16-29(51-40-25)20-11-23(35(44)39-41-36)32(48-4)31(14-20)47-3/h5-16,33,37H,17H2,1-4H3,(H,38,43).
What are the key properties of 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide?
2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide has a molecular weight of 691.66 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[3-[7-[[2-methoxy-4-(6-methoxy-4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]methoxy]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl]-1,2-oxazol-5-yl]benzoyl azide is sourced from PubChem (CID 143999246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).