2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid

C30H22N8O3 — CID 68606942

IUPAC2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(Cc2nn(-c3ncccn3)c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C30H22N8O3/c39-26(40)18-36-24-13-6-7-14-25(24)37-27(19-9-2-1-3-10-19)33-34-28(37)21(29(36)41)17-22-20-11-4-5-12-23(20)38(35-22)30-31-15-8-16-32-30/h1-16,21H,17-18H2,(H,39,40)
InChIKeyPPCVHLPOWSPEND-UHFFFAOYSA-N
MW542.56 g/mol
LogP3.82
Rot. Bonds6

About 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid

2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid (PubChem CID 68606942) has the molecular formula C30H22N8O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid
PubChem CID68606942
Molecular FormulaC30H22N8O3
Molecular Weight542.56 g/mol
Exact Mass542.18
IUPAC Name2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(Cc2nn(-c3ncccn3)c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C30H22N8O3/c39-26(40)18-36-24-13-6-7-14-25(24)37-27(19-9-2-1-3-10-19)33-34-28(37)21(29(36)41)17-22-20-11-4-5-12-23(20)38(35-22)30-31-15-8-16-32-30/h1-16,21H,17-18H2,(H,39,40)
InChIKeyPPCVHLPOWSPEND-UHFFFAOYSA-N
XLogP3.82
TPSA131.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid?
The IUPAC name of 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid (CID 68606942) is 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid is O=C(O)CN1C(=O)C(Cc2nn(-c3ncccn3)c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21.
What is the InChIKey of 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid?
The InChIKey is PPCVHLPOWSPEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N8O3/c39-26(40)18-36-24-13-6-7-14-25(24)37-27(19-9-2-1-3-10-19)33-34-28(37)21(29(36)41)17-22-20-11-4-5-12-23(20)38(35-22)30-31-15-8-16-32-30/h1-16,21H,17-18H2,(H,39,40).
What are the key properties of 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid?
2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid has a molecular weight of 542.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid is sourced from PubChem (CID 68606942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).