2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C23H22N6O3 — CID 2540336

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22N6O3/c30-20(14-29-23(32)18-10-4-3-9-17(18)22(31)27-29)24-16-8-6-7-15(13-16)21-26-25-19-11-2-1-5-12-28(19)21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,27,31)
InChIKeyQPRWREIEEVVVOX-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.31
Rot. Bonds4

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2540336) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2540336
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22N6O3/c30-20(14-29-23(32)18-10-4-3-9-17(18)22(31)27-29)24-16-8-6-7-15(13-16)21-26-25-19-11-2-1-5-12-28(19)21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,27,31)
InChIKeyQPRWREIEEVVVOX-UHFFFAOYSA-N
XLogP2.31
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2540336) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is QPRWREIEEVVVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-20(14-29-23(32)18-10-4-3-9-17(18)22(31)27-29)24-16-8-6-7-15(13-16)21-26-25-19-11-2-1-5-12-28(19)21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,27,31).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 430.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2540336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).