5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one

C48H26ClN13O7 — CID 147514607

IUPAC5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESNc1cc(-c2cnc(-n3ccnc3)c(-c3nc4cccc(O)c4c(=O)o3)c2)cc2nc(-c3cc(-c4cc(Cl)c5c(=O)oc(-c6cccnc6-n6ccnc6)nc5c4)cnc3-n3ccnc3)oc(=O)c12
InChIInChI=1S/C48H26ClN13O7/c49-31-15-24(17-34-37(31)46(64)67-43(58-34)28-3-2-6-54-40(28)60-10-7-51-21-60)26-13-30(42(55-19-26)62-12-9-53-23-62)45-59-35-18-25(16-32(50)38(35)47(65)68-45)27-14-29(41(56-20-27)61-11-8-52-22-61)44-57-33-4-1-5-36(63)39(33)48(66)69-44/h1-23,63H,50H2
InChIKeyFJZDKNGXLNGVHW-UHFFFAOYSA-N
MW932.27 g/mol
LogP7.21
Rot. Bonds8

About 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one

5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 147514607) has the molecular formula C48H26ClN13O7 and a molecular weight of 932.27 g/mol. Its IUPAC name is 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID147514607
Molecular FormulaC48H26ClN13O7
Molecular Weight932.27 g/mol
Exact Mass931.18
IUPAC Name5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESNc1cc(-c2cnc(-n3ccnc3)c(-c3nc4cccc(O)c4c(=O)o3)c2)cc2nc(-c3cc(-c4cc(Cl)c5c(=O)oc(-c6cccnc6-n6ccnc6)nc5c4)cnc3-n3ccnc3)oc(=O)c12
InChIInChI=1S/C48H26ClN13O7/c49-31-15-24(17-34-37(31)46(64)67-43(58-34)28-3-2-6-54-40(28)60-10-7-51-21-60)26-13-30(42(55-19-26)62-12-9-53-23-62)45-59-35-18-25(16-32(50)38(35)47(65)68-45)27-14-29(41(56-20-27)61-11-8-52-22-61)44-57-33-4-1-5-36(63)39(33)48(66)69-44/h1-23,63H,50H2
InChIKeyFJZDKNGXLNGVHW-UHFFFAOYSA-N
XLogP7.21
TPSA267.68 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.27
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one (CID 147514607) is 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one is Nc1cc(-c2cnc(-n3ccnc3)c(-c3nc4cccc(O)c4c(=O)o3)c2)cc2nc(-c3cc(-c4cc(Cl)c5c(=O)oc(-c6cccnc6-n6ccnc6)nc5c4)cnc3-n3ccnc3)oc(=O)c12.
What is the InChIKey of 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is FJZDKNGXLNGVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26ClN13O7/c49-31-15-24(17-34-37(31)46(64)67-43(58-34)28-3-2-6-54-40(28)60-10-7-51-21-60)26-13-30(42(55-19-26)62-12-9-53-23-62)45-59-35-18-25(16-32(50)38(35)47(65)68-45)27-14-29(41(56-20-27)61-11-8-52-22-61)44-57-33-4-1-5-36(63)39(33)48(66)69-44/h1-23,63H,50H2.
What are the key properties of 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one?
5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 932.27 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[5-[5-chloro-2-(2-imidazol-1-yl-3-pyridinyl)-4-oxo-3,1-benzoxazin-7-yl]-2-imidazol-1-yl-3-pyridinyl]-7-[5-(5-hydroxy-4-oxo-3,1-benzoxazin-2-yl)-6-imidazol-1-yl-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 147514607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).