(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide

C21H16N2O3 — CID 99819496

IUPAC(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ncccc2-c2ccccc2)Cc2ccccc21
InChIInChI=1S/C21H16N2O3/c24-20(18-13-15-9-4-5-10-17(15)21(25)26-18)23-19-16(11-6-12-22-19)14-7-2-1-3-8-14/h1-12,18H,13H2,(H,22,23,24)/t18-/m0/s1
InChIKeyCGSAFPIVBJGHNC-SFHVURJKSA-N
MW344.37 g/mol
LogP3.47
Rot. Bonds3

About (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 99819496) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID99819496
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ncccc2-c2ccccc2)Cc2ccccc21
InChIInChI=1S/C21H16N2O3/c24-20(18-13-15-9-4-5-10-17(15)21(25)26-18)23-19-16(11-6-12-22-19)14-7-2-1-3-8-14/h1-12,18H,13H2,(H,22,23,24)/t18-/m0/s1
InChIKeyCGSAFPIVBJGHNC-SFHVURJKSA-N
XLogP3.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(7S)-N-(3-phenyl-2-pyridinyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 124885059
(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 39167010
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789
(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 94413793
(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 51970229
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide (CID 99819496) is (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ncccc2-c2ccccc2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is CGSAFPIVBJGHNC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-20(18-13-15-9-4-5-10-17(15)21(25)26-18)23-19-16(11-6-12-22-19)14-7-2-1-3-8-14/h1-12,18H,13H2,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 99819496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).