(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide

C23H22ClN3O4 — CID 25436163

IUPAC(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C23H22ClN3O4/c1-14(2)27(13-19-25-26-20(30-19)17-10-6-7-11-18(17)24)22(29)23(3)12-15-8-4-5-9-16(15)21(28)31-23/h4-11,14H,12-13H2,1-3H3/t23-/m1/s1
InChIKeyJLGDQYLSSWAXNP-HSZRJFAPSA-N
MW439.90 g/mol
LogP4.30
Rot. Bonds5

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

(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide (PubChem CID 25436163) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
PubChem CID25436163
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C23H22ClN3O4/c1-14(2)27(13-19-25-26-20(30-19)17-10-6-7-11-18(17)24)22(29)23(3)12-15-8-4-5-9-16(15)21(28)31-23/h4-11,14H,12-13H2,1-3H3/t23-/m1/s1
InChIKeyJLGDQYLSSWAXNP-HSZRJFAPSA-N
XLogP4.30
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55498908
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 16563213
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 8890866
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-ylfuran-2-carboxamide
CID 51240926
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide
CID 55332761
(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41154787
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 8698129
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 8557942
1-(2-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 112794807
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(6-chloro-3-pyridinyl)-N-propan-2-ylacetamide
CID 86933441
2-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylsulfonyl-N-propan-2-ylbenzamide
CID 55332799
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide
CID 112794811

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide (CID 25436163) is (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
The InChIKey is JLGDQYLSSWAXNP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-14(2)27(13-19-25-26-20(30-19)17-10-6-7-11-18(17)24)22(29)23(3)12-15-8-4-5-9-16(15)21(28)31-23/h4-11,14H,12-13H2,1-3H3/t23-/m1/s1.
What are the key properties of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide?
(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide is sourced from PubChem (CID 25436163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).