3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide

C26H22N4O3 — CID 46570301

IUPAC3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)C2CC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N4O3/c31-24(18-13-14-18)27-19-9-6-10-20(15-19)28-25(32)23-21-11-4-5-12-22(21)26(33)30(29-23)16-17-7-2-1-3-8-17/h1-12,15,18H,13-14,16H2,(H,27,31)(H,28,32)
InChIKeyCDGQVGDQMUTFFZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.05
Rot. Bonds6

About 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 46570301) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
PubChem CID46570301
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)C2CC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N4O3/c31-24(18-13-14-18)27-19-9-6-10-20(15-19)28-25(32)23-21-11-4-5-12-22(21)26(33)30(29-23)16-17-7-2-1-3-8-17/h1-12,15,18H,13-14,16H2,(H,27,31)(H,28,32)
InChIKeyCDGQVGDQMUTFFZ-UHFFFAOYSA-N
XLogP4.05
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide
CID 55722140
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CID 26592291
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
CID 26683215
N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 4203071
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide (CID 46570301) is 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide is O=C(Nc1cccc(NC(=O)C2CC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is CDGQVGDQMUTFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c31-24(18-13-14-18)27-19-9-6-10-20(15-19)28-25(32)23-21-11-4-5-12-22(21)26(33)30(29-23)16-17-7-2-1-3-8-17/h1-12,15,18H,13-14,16H2,(H,27,31)(H,28,32).
What are the key properties of 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 46570301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).