N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C20H18N4O3 — CID 51187330

IUPACN-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)ccc2o1
InChIInChI=1S/C20H18N4O3/c1-11(2)24-20(26)15-7-5-4-6-14(15)18(23-24)19(25)22-13-8-9-17-16(10-13)21-12(3)27-17/h4-11H,1-3H3,(H,22,25)
InChIKeyUHDAOJCJOAODMW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.68
Rot. Bonds3

About N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 51187330) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID51187330
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)ccc2o1
InChIInChI=1S/C20H18N4O3/c1-11(2)24-20(26)15-7-5-4-6-14(15)18(23-24)19(25)22-13-8-9-17-16(10-13)21-12(3)27-17/h4-11H,1-3H3,(H,22,25)
InChIKeyUHDAOJCJOAODMW-UHFFFAOYSA-N
XLogP3.68
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 51187330) is N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is Cc1nc2cc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)ccc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is UHDAOJCJOAODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-11(2)24-20(26)15-7-5-4-6-14(15)18(23-24)19(25)22-13-8-9-17-16(10-13)21-12(3)27-17/h4-11H,1-3H3,(H,22,25).
What are the key properties of N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 51187330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).