N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide

C22H15N5O2 — CID 4855019

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H15N5O2/c28-21-16-6-2-1-5-15(16)19(26-27-21)22(29)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)25-20/h1-12H,(H,23,29)(H,24,25)(H,27,28)
InChIKeyXXKZGRQKAPFNSY-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.72
Rot. Bonds3

About N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 4855019) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID4855019
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H15N5O2/c28-21-16-6-2-1-5-15(16)19(26-27-21)22(29)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)25-20/h1-12H,(H,23,29)(H,24,25)(H,27,28)
InChIKeyXXKZGRQKAPFNSY-UHFFFAOYSA-N
XLogP3.72
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-phenylquinoline-4-carboxamide
CID 4622832
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53008213
4-oxo-N-(4-sulfamoylphenyl)-3H-phthalazine-1-carboxamide
CID 2103773
N-[4-(1H-benzimidazol-2-yl)phenyl]thiophene-3-carboxamide
CID 43029730
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,2,2-trichloroacetamide
CID 1348553
4-oxo-N-quinolin-6-yl-3H-phthalazine-1-carboxamide
CID 60555807
3-amino-N-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]pyrazine-2-carboxamide
CID 137425221
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 42110942

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 4855019) is N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is XXKZGRQKAPFNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c28-21-16-6-2-1-5-15(16)19(26-27-21)22(29)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)25-20/h1-12H,(H,23,29)(H,24,25)(H,27,28).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 4855019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).