3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide

C20H27N3O2 — CID 2085247

IUPAC3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIInChI=1S/C20H27N3O2/c1-2-3-14-23-20(25)17-13-9-8-12-16(17)18(22-23)19(24)21-15-10-6-4-5-7-11-15/h8-9,12-13,15H,2-7,10-11,14H2,1H3,(H,21,24)
InChIKeyWYVZHIZJJNOSND-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.65
Rot. Bonds5

About 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide

3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide (PubChem CID 2085247) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide
PubChem CID2085247
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIInChI=1S/C20H27N3O2/c1-2-3-14-23-20(25)17-13-9-8-12-16(17)18(22-23)19(24)21-15-10-6-4-5-7-11-15/h8-9,12-13,15H,2-7,10-11,14H2,1H3,(H,21,24)
InChIKeyWYVZHIZJJNOSND-UHFFFAOYSA-N
XLogP3.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide (CID 2085247) is 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide?
The InChIKey is WYVZHIZJJNOSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-3-14-23-20(25)17-13-9-8-12-16(17)18(22-23)19(24)21-15-10-6-4-5-7-11-15/h8-9,12-13,15H,2-7,10-11,14H2,1H3,(H,21,24).
What are the key properties of 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide?
3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2085247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).