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

C17H15NO4 — CID 95276381

IUPAC(3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NOCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H15NO4/c19-16(18-21-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)22-15/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1
InChIKeyMKATZVPIKGPMLL-HNNXBMFYSA-N
MW297.31 g/mol
LogP2.02
Rot. Bonds4

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

(3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide (PubChem CID 95276381) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide
PubChem CID95276381
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NOCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H15NO4/c19-16(18-21-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)22-15/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1
InChIKeyMKATZVPIKGPMLL-HNNXBMFYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxamide
CID 32578805
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30855892
N-benzyl-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175347
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
2-amino-3-phenylpropanamide;1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 15600131
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 71936343
N-phenylmethoxy-1,4-dioxane-2-carboxamide
CID 60756176
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide (CID 95276381) is (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)NOCc2ccccc2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is MKATZVPIKGPMLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16(18-21-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)22-15/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 95276381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).