(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one

C23H17BrClFN2O2 — CID 176620148

IUPAC(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(N[C@H]3CCOc4ccccc43)cc(Br)cc21
InChIInChI=1S/C23H17BrClFN2O2/c24-12-9-16-21(22(28-23(16)29)15-11-13(26)5-6-17(15)25)19(10-12)27-18-7-8-30-20-4-2-1-3-14(18)20/h1-6,9-11,18,22,27H,7-8H2,(H,28,29)/t18-,22-/m0/s1
InChIKeySHVASQHRPNJSKX-AVRDEDQJSA-N
MW487.76 g/mol
LogP6.01
Rot. Bonds3

About (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one

(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 176620148) has the molecular formula C23H17BrClFN2O2 and a molecular weight of 487.76 g/mol. Its IUPAC name is (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID176620148
Molecular FormulaC23H17BrClFN2O2
Molecular Weight487.76 g/mol
Exact Mass486.01
IUPAC Name(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(N[C@H]3CCOc4ccccc43)cc(Br)cc21
InChIInChI=1S/C23H17BrClFN2O2/c24-12-9-16-21(22(28-23(16)29)15-11-13(26)5-6-17(15)25)19(10-12)27-18-7-8-30-20-4-2-1-3-14(18)20/h1-6,9-11,18,22,27H,7-8H2,(H,28,29)/t18-,22-/m0/s1
InChIKeySHVASQHRPNJSKX-AVRDEDQJSA-N
XLogP6.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.76
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 166821969
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]morpholine-4-carboxamide
CID 166821574
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,5-dichloro-3-fluorobenzamide
CID 166822504
N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
CID 176620101
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
CID 166821771
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydroindole-1-carboxamide
CID 166821699
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide
CID 166822089
N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide
CID 176619492
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-2,3-dihydroindole-1-carboxamide
CID 166822655
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 166821765
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 176620205
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide
CID 176618794

Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 176620148) is (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(N[C@H]3CCOc4ccccc43)cc(Br)cc21.
What is the InChIKey of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is SHVASQHRPNJSKX-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H17BrClFN2O2/c24-12-9-16-21(22(28-23(16)29)15-11-13(26)5-6-17(15)25)19(10-12)27-18-7-8-30-20-4-2-1-3-14(18)20/h1-6,9-11,18,22,27H,7-8H2,(H,28,29)/t18-,22-/m0/s1.
What are the key properties of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one?
(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 487.76 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176620148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).