(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide

C24H20FNO5 — CID 51660653

IUPAC(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(F)cc2)OC3=O)c(OC)c1
InChIInChI=1S/C24H20FNO5/c1-29-18-8-10-20(22(13-18)30-2)26-23(27)15-5-9-19-16(11-15)12-21(31-24(19)28)14-3-6-17(25)7-4-14/h3-11,13,21H,12H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyMOKOFXKYCSWQRH-NRFANRHFSA-N
MW421.42 g/mol
LogP4.55
Rot. Bonds5

About (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide

(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (PubChem CID 51660653) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
PubChem CID51660653
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(F)cc2)OC3=O)c(OC)c1
InChIInChI=1S/C24H20FNO5/c1-29-18-8-10-20(22(13-18)30-2)26-23(27)15-5-9-19-16(11-15)12-21(31-24(19)28)14-3-6-17(25)7-4-14/h3-11,13,21H,12H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyMOKOFXKYCSWQRH-NRFANRHFSA-N
XLogP4.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860434
N-(2-fluorophenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 43845116
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
CID 4911192
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
N-cyclopentyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 43845126
(3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860442
(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497276

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (CID 51660653) is (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(F)cc2)OC3=O)c(OC)c1.
What is the InChIKey of (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is MOKOFXKYCSWQRH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-29-18-8-10-20(22(13-18)30-2)26-23(27)15-5-9-19-16(11-15)12-21(31-24(19)28)14-3-6-17(25)7-4-14/h3-11,13,21H,12H2,1-2H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 51660653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).