3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide

C17H13F2N3O3 — CID 110897787

IUPAC3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(O)c2ccc(F)c(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C17H13F2N3O3/c18-12-6-5-9(7-13(12)19)14(23)8-22-17(25)11-4-2-1-3-10(11)15(21-22)16(20)24/h1-7,14,23H,8H2,(H2,20,24)
InChIKeyMKUADXNTYKPISC-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.51
Rot. Bonds4

About 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide

3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 110897787) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide
PubChem CID110897787
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(O)c2ccc(F)c(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C17H13F2N3O3/c18-12-6-5-9(7-13(12)19)14(23)8-22-17(25)11-4-2-1-3-10(11)15(21-22)16(20)24/h1-7,14,23H,8H2,(H2,20,24)
InChIKeyMKUADXNTYKPISC-UHFFFAOYSA-N
XLogP1.51
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide (CID 110897787) is 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide is NC(=O)c1nn(CC(O)c2ccc(F)c(F)c2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is MKUADXNTYKPISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c18-12-6-5-9(7-13(12)19)14(23)8-22-17(25)11-4-2-1-3-10(11)15(21-22)16(20)24/h1-7,14,23H,8H2,(H2,20,24).
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide?
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 345.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 110897787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).