N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

C17H14N4O3 — CID 32636396

IUPACN-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESNC(=O)c1cccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C17H14N4O3/c18-15(22)11-5-3-4-10(8-11)9-19-17(24)14-12-6-1-2-7-13(12)16(23)21-20-14/h1-8H,9H2,(H2,18,22)(H,19,24)(H,21,23)
InChIKeyUBRDQVBHDSOKMJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.95
Rot. Bonds4

About N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 32636396) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID32636396
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESNC(=O)c1cccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C17H14N4O3/c18-15(22)11-5-3-4-10(8-11)9-19-17(24)14-12-6-1-2-7-13(12)16(23)21-20-14/h1-8H,9H2,(H2,18,22)(H,19,24)(H,21,23)
InChIKeyUBRDQVBHDSOKMJ-UHFFFAOYSA-N
XLogP0.95
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55923658
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201
3-[(carbamoylamino)methyl]benzamide
CID 166184789
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
N-[(3-carbamoylphenyl)methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 123475335
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 103767680
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334
3-[[(2-chloroacetyl)amino]methyl]benzamide
CID 61251496
3-[(propanoylamino)methyl]benzamide
CID 32636451
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24683439

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 32636396) is N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is NC(=O)c1cccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is UBRDQVBHDSOKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-15(22)11-5-3-4-10(8-11)9-19-17(24)14-12-6-1-2-7-13(12)16(23)21-20-14/h1-8H,9H2,(H2,18,22)(H,19,24)(H,21,23).
What are the key properties of N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 32636396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).