3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide

C29H27FN4O3 — CID 55722140

IUPAC3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H27FN4O3/c30-24-16-15-21(17-25(24)32-27(35)20-11-5-2-6-12-20)31-28(36)26-22-13-7-8-14-23(22)29(37)34(33-26)18-19-9-3-1-4-10-19/h1,3-4,7-10,13-17,20H,2,5-6,11-12,18H2,(H,31,36)(H,32,35)
InChIKeyMZWHGENHXHVVPE-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.36
Rot. Bonds6

About 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 55722140) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide
PubChem CID55722140
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H27FN4O3/c30-24-16-15-21(17-25(24)32-27(35)20-11-5-2-6-12-20)31-28(36)26-22-13-7-8-14-23(22)29(37)34(33-26)18-19-9-3-1-4-10-19/h1,3-4,7-10,13-17,20H,2,5-6,11-12,18H2,(H,31,36)(H,32,35)
InChIKeyMZWHGENHXHVVPE-UHFFFAOYSA-N
XLogP5.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
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3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 119282883
N-[5-(3-aminopropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282872
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
CID 26683215

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide (CID 55722140) is 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide is O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is MZWHGENHXHVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c30-24-16-15-21(17-25(24)32-27(35)20-11-5-2-6-12-20)31-28(36)26-22-13-7-8-14-23(22)29(37)34(33-26)18-19-9-3-1-4-10-19/h1,3-4,7-10,13-17,20H,2,5-6,11-12,18H2,(H,31,36)(H,32,35).
What are the key properties of 3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.36, 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-(cyclohexanecarbonylamino)-4-fluorophenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55722140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).