N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide

C22H16Cl2N4O2 — CID 60610103

IUPACN-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1
InChIInChI=1S/C22H16Cl2N4O2/c23-18-9-8-14(11-19(18)24)12-28(13-15-5-3-4-10-25-15)22(30)20-16-6-1-2-7-17(16)21(29)27-26-20/h1-11H,12-13H2,(H,27,29)
InChIKeyWWZKDTUCXPWRIU-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.47
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide (PubChem CID 60610103) has the molecular formula C22H16Cl2N4O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
PubChem CID60610103
Molecular FormulaC22H16Cl2N4O2
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1
InChIInChI=1S/C22H16Cl2N4O2/c23-18-9-8-14(11-19(18)24)12-28(13-15-5-3-4-10-25-15)22(30)20-16-6-1-2-7-17(16)21(29)27-26-20/h1-11H,12-13H2,(H,27,29)
InChIKeyWWZKDTUCXPWRIU-UHFFFAOYSA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide (CID 60610103) is N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide is O=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is WWZKDTUCXPWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2/c23-18-9-8-14(11-19(18)24)12-28(13-15-5-3-4-10-25-15)22(30)20-16-6-1-2-7-17(16)21(29)27-26-20/h1-11H,12-13H2,(H,27,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 439.30 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 60610103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).