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

C23H17BrClFN2O2 — CID 166821969

IUPAC(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(N[C@@H]3COCc4ccccc43)cc(Br)cc21
InChIInChI=1S/C23H17BrClFN2O2/c24-13-7-17-21(22(28-23(17)29)16-9-14(26)5-6-18(16)25)19(8-13)27-20-11-30-10-12-3-1-2-4-15(12)20/h1-9,20,22,27H,10-11H2,(H,28,29)/t20-,22+/m1/s1
InChIKeyHCFHCMCCGDQOCI-IRLDBZIGSA-N
MW487.76 g/mol
LogP5.76
Rot. Bonds3

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

(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 166821969) 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-1H-isochromen-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-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID166821969
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-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(N[C@@H]3COCc4ccccc43)cc(Br)cc21
InChIInChI=1S/C23H17BrClFN2O2/c24-13-7-17-21(22(28-23(17)29)16-9-14(26)5-6-18(16)25)19(8-13)27-20-11-30-10-12-3-1-2-4-15(12)20/h1-9,20,22,27H,10-11H2,(H,28,29)/t20-,22+/m1/s1
InChIKeyHCFHCMCCGDQOCI-IRLDBZIGSA-N
XLogP5.76
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 ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-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-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 166821969) is (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-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-1H-isochromen-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-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(N[C@@H]3COCc4ccccc43)cc(Br)cc21.
What is the InChIKey of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is HCFHCMCCGDQOCI-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H17BrClFN2O2/c24-13-7-17-21(22(28-23(17)29)16-9-14(26)5-6-18(16)25)19(8-13)27-20-11-30-10-12-3-1-2-4-15(12)20/h1-9,20,22,27H,10-11H2,(H,28,29)/t20-,22+/m1/s1.
What are the key properties of (3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one?
(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 487.76 g/mol, XLogP of 5.76, 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-1H-isochromen-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166821969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).