N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide

C20H19BrClFN4O2 — CID 176620101

IUPACN-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2cc(Br)cc3c2[C@@H](c2cc(F)ccc2Cl)NC3=O)CC1
InChIInChI=1S/C20H19BrClFN4O2/c1-26-4-6-27(7-5-26)20(29)24-16-9-11(21)8-14-17(16)18(25-19(14)28)13-10-12(23)2-3-15(13)22/h2-3,8-10,18H,4-7H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyNCGYQJPUVNPFSF-GOSISDBHSA-N
MW481.75 g/mol
LogP3.85
Rot. Bonds2

About N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide

N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 176620101) has the molecular formula C20H19BrClFN4O2 and a molecular weight of 481.75 g/mol. Its IUPAC name is N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
PubChem CID176620101
Molecular FormulaC20H19BrClFN4O2
Molecular Weight481.75 g/mol
Exact Mass480.04
IUPAC NameN-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2cc(Br)cc3c2[C@@H](c2cc(F)ccc2Cl)NC3=O)CC1
InChIInChI=1S/C20H19BrClFN4O2/c1-26-4-6-27(7-5-26)20(29)24-16-9-11(21)8-14-17(16)18(25-19(14)28)13-10-12(23)2-3-15(13)22/h2-3,8-10,18H,4-7H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyNCGYQJPUVNPFSF-GOSISDBHSA-N
XLogP3.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.75
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide (CID 176620101) is N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2cc(Br)cc3c2[C@@H](c2cc(F)ccc2Cl)NC3=O)CC1.
What is the InChIKey of N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is NCGYQJPUVNPFSF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BrClFN4O2/c1-26-4-6-27(7-5-26)20(29)24-16-9-11(21)8-14-17(16)18(25-19(14)28)13-10-12(23)2-3-15(13)22/h2-3,8-10,18H,4-7H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide?
N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 481.75 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 176620101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).