(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide

C18H13N3O3 — CID 41009789

IUPAC(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc3nccnc3c2)Cc2ccccc21
InChIInChI=1S/C18H13N3O3/c22-17(16-9-11-3-1-2-4-13(11)18(23)24-16)21-12-5-6-14-15(10-12)20-8-7-19-14/h1-8,10,16H,9H2,(H,21,22)/t16-/m0/s1
InChIKeyPQWRDMMSPHCABU-INIZCTEOSA-N
MW319.32 g/mol
LogP2.35
Rot. Bonds2

About (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide (PubChem CID 41009789) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
PubChem CID41009789
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc3nccnc3c2)Cc2ccccc21
InChIInChI=1S/C18H13N3O3/c22-17(16-9-11-3-1-2-4-13(11)18(23)24-16)21-12-5-6-14-15(10-12)20-8-7-19-14/h1-8,10,16H,9H2,(H,21,22)/t16-/m0/s1
InChIKeyPQWRDMMSPHCABU-INIZCTEOSA-N
XLogP2.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
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)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
(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
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
(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
1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 43062660

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide (CID 41009789) is (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ccc3nccnc3c2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PQWRDMMSPHCABU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-17(16-9-11-3-1-2-4-13(11)18(23)24-16)21-12-5-6-14-15(10-12)20-8-7-19-14/h1-8,10,16H,9H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 41009789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).