N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide

C20H18N2O3 — CID 4910611

IUPACN-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
SMILESCC(C)c1ccc2c(c1)CC(C(=O)Nc1ccccc1C#N)OC2=O
InChIInChI=1S/C20H18N2O3/c1-12(2)13-7-8-16-15(9-13)10-18(25-20(16)24)19(23)22-17-6-4-3-5-14(17)11-21/h3-9,12,18H,10H2,1-2H3,(H,22,23)
InChIKeySHPYXHKJFAOPGF-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.40
Rot. Bonds3

About N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide

N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4910611) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
PubChem CID4910611
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
SMILESCC(C)c1ccc2c(c1)CC(C(=O)Nc1ccccc1C#N)OC2=O
InChIInChI=1S/C20H18N2O3/c1-12(2)13-7-8-16-15(9-13)10-18(25-20(16)24)19(23)22-17-6-4-3-5-14(17)11-21/h3-9,12,18H,10H2,1-2H3,(H,22,23)
InChIKeySHPYXHKJFAOPGF-UHFFFAOYSA-N
XLogP3.40
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethoxyphenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4912041
6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901397
methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 4904004
N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51072876
dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41092225
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106737104
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
N-(2-cyanophenyl)oxolane-2-carboxamide
CID 2948515
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide (CID 4910611) is N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide is CC(C)c1ccc2c(c1)CC(C(=O)Nc1ccccc1C#N)OC2=O.
What is the InChIKey of N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SHPYXHKJFAOPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12(2)13-7-8-16-15(9-13)10-18(25-20(16)24)19(23)22-17-6-4-3-5-14(17)11-21/h3-9,12,18H,10H2,1-2H3,(H,22,23).
What are the key properties of N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide?
N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4910611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).