(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C22H18ClN3O4 — CID 25497951

IUPAC(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)Cc2ccccc21
InChIInChI=1S/C22H18ClN3O4/c23-15-7-5-13(6-8-15)20-25-24-19(30-20)12-26(16-9-10-16)21(27)18-11-14-3-1-2-4-17(14)22(28)29-18/h1-8,16,18H,9-12H2/t18-/m1/s1
InChIKeyURDBATMBNXAHKT-GOSISDBHSA-N
MW423.86 g/mol
LogP3.66
Rot. Bonds5

About (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 25497951) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID25497951
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)Cc2ccccc21
InChIInChI=1S/C22H18ClN3O4/c23-15-7-5-13(6-8-15)20-25-24-19(30-20)12-26(16-9-10-16)21(27)18-11-14-3-1-2-4-17(14)22(28)29-18/h1-8,16,18H,9-12H2/t18-/m1/s1
InChIKeyURDBATMBNXAHKT-GOSISDBHSA-N
XLogP3.66
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 25497951) is (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@@H](C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)Cc2ccccc21.
What is the InChIKey of (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is URDBATMBNXAHKT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c23-15-7-5-13(6-8-15)20-25-24-19(30-20)12-26(16-9-10-16)21(27)18-11-14-3-1-2-4-17(14)22(28)29-18/h1-8,16,18H,9-12H2/t18-/m1/s1.
What are the key properties of (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 25497951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).