N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C20H19FN2O4 — CID 134039442

IUPACN-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)C2Cc3ccccc3C(=O)O2)cc1F
InChIInChI=1S/C20H19FN2O4/c1-12-6-7-14(10-16(12)21)18(24)22-8-9-23-19(25)17-11-13-4-2-3-5-15(13)20(26)27-17/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyLRMMRYHPDSPODR-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.76
Rot. Bonds5

About N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 134039442) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID134039442
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC NameN-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)C2Cc3ccccc3C(=O)O2)cc1F
InChIInChI=1S/C20H19FN2O4/c1-12-6-7-14(10-16(12)21)18(24)22-8-9-23-19(25)17-11-13-4-2-3-5-15(13)20(26)27-17/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyLRMMRYHPDSPODR-UHFFFAOYSA-N
XLogP1.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9117473
(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7378930
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]morpholine-2-carboxamide
CID 119704143
(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 36821432
3-fluoro-4-methyl-N-[2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]ethyl]benzamide
CID 134039456
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 119704149
(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94130035
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 134039442) is N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1ccc(C(=O)NCCNC(=O)C2Cc3ccccc3C(=O)O2)cc1F.
What is the InChIKey of N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LRMMRYHPDSPODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-12-6-7-14(10-16(12)21)18(24)22-8-9-23-19(25)17-11-13-4-2-3-5-15(13)20(26)27-17/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 134039442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).