(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide

C16H13NO3 — CID 2146542

IUPAC(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1
InChIKeyNYRAPKLLVVUEKJ-CQSZACIVSA-N
MW267.28 g/mol
LogP2.41
Rot. Bonds2

About (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide (PubChem CID 2146542) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
PubChem CID2146542
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1
InChIKeyNYRAPKLLVVUEKJ-CQSZACIVSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360

Frequently Asked Questions

What is the IUPAC name of (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide (CID 2146542) is (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@@H](C(=O)Nc2ccccc2)Cc2ccccc21.
What is the InChIKey of (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is NYRAPKLLVVUEKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1.
What are the key properties of (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 2146542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).