(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H12INO3 — CID 7589400

IUPAC(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cccc(I)c2)Cc2ccccc21
InChIInChI=1S/C16H12INO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)/t14-/m0/s1
InChIKeyXWJYHYVSHKERNI-AWEZNQCLSA-N
MW393.18 g/mol
LogP3.01
Rot. Bonds2

About (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 7589400) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID7589400
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cccc(I)c2)Cc2ccccc21
InChIInChI=1S/C16H12INO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)/t14-/m0/s1
InChIKeyXWJYHYVSHKERNI-AWEZNQCLSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 43062660
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 7589400) is (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2cccc(I)c2)Cc2ccccc21.
What is the InChIKey of (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is XWJYHYVSHKERNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12INO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 393.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 7589400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).