(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C29H27ClFN5O4 — CID 67161883

IUPAC(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCN1CCCC(COC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)C1
InChIInChI=1S/C29H27ClFN5O4/c1-35-13-5-6-17(15-35)16-40-28(38)34-27-32-22-12-11-18(14-23(22)33-27)29(39)20-8-3-2-7-19(20)26(37)36(29)24-10-4-9-21(30)25(24)31/h2-4,7-12,14,17,39H,5-6,13,15-16H2,1H3,(H2,32,33,34,38)
InChIKeyABUMCYWUNDSGMI-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.10
Rot. Bonds5

About (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 67161883) has the molecular formula C29H27ClFN5O4 and a molecular weight of 564.02 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID67161883
Molecular FormulaC29H27ClFN5O4
Molecular Weight564.02 g/mol
Exact Mass563.17
IUPAC Name(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCN1CCCC(COC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)C1
InChIInChI=1S/C29H27ClFN5O4/c1-35-13-5-6-17(15-35)16-40-28(38)34-27-32-22-12-11-18(14-23(22)33-27)29(39)20-8-3-2-7-19(20)26(37)36(29)24-10-4-9-21(30)25(24)31/h2-4,7-12,14,17,39H,5-6,13,15-16H2,1H3,(H2,32,33,34,38)
InChIKeyABUMCYWUNDSGMI-UHFFFAOYSA-N
XLogP5.10
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 67161883) is (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is CN1CCCC(COC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)C1.
What is the InChIKey of (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ABUMCYWUNDSGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4/c1-35-13-5-6-17(15-35)16-40-28(38)34-27-32-22-12-11-18(14-23(22)33-27)29(39)20-8-3-2-7-19(20)26(37)36(29)24-10-4-9-21(30)25(24)31/h2-4,7-12,14,17,39H,5-6,13,15-16H2,1H3,(H2,32,33,34,38).
What are the key properties of (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 564.02 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67161883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).