N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C23H27N3O2 — CID 7935649

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC[C@@H](C)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H27N3O2/c1-5-16(4)17-10-12-18(13-11-17)24-22(27)21-19-8-6-7-9-20(19)23(28)26(25-21)14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyXGGSGXCINBSBTE-MRXNPFEDSA-N
MW377.49 g/mol
LogP4.82
Rot. Bonds6

About N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 7935649) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID7935649
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC[C@@H](C)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H27N3O2/c1-5-16(4)17-10-12-18(13-11-17)24-22(27)21-19-8-6-7-9-20(19)23(28)26(25-21)14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyXGGSGXCINBSBTE-MRXNPFEDSA-N
XLogP4.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55389586
3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide
CID 55669577
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 7935649) is N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC[C@@H](C)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is XGGSGXCINBSBTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-5-16(4)17-10-12-18(13-11-17)24-22(27)21-19-8-6-7-9-20(19)23(28)26(25-21)14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 7935649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).