N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide

C23H16N4O3 — CID 118556458

IUPACN-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2onc3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H16N4O3/c1-13-12-14(24-23(29)21-18-8-4-5-9-19(18)27-30-21)10-11-15(13)20-16-6-2-3-7-17(16)22(28)26-25-20/h2-12H,1H3,(H,24,29)(H,26,28)
InChIKeySZSVTOONDQMMNX-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.29
Rot. Bonds3

About N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide

N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide (PubChem CID 118556458) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide
PubChem CID118556458
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC NameN-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2onc3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H16N4O3/c1-13-12-14(24-23(29)21-18-8-4-5-9-19(18)27-30-21)10-11-15(13)20-16-6-2-3-7-17(16)22(28)26-25-20/h2-12H,1H3,(H,24,29)(H,26,28)
InChIKeySZSVTOONDQMMNX-UHFFFAOYSA-N
XLogP4.29
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide (CID 118556458) is N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide is Cc1cc(NC(=O)c2onc3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide?
The InChIKey is SZSVTOONDQMMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-13-12-14(24-23(29)21-18-8-4-5-9-19(18)27-30-21)10-11-15(13)20-16-6-2-3-7-17(16)22(28)26-25-20/h2-12H,1H3,(H,24,29)(H,26,28).
What are the key properties of N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide?
N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 118556458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).