2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

C25H21FN4O4 — CID 11547108

IUPAC2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF
InChIInChI=1S/C25H21FN4O4/c26-12-13-34-24(32)29-23-27-20-11-10-17(14-21(20)28-23)25(33)19-9-5-4-8-18(19)22(31)30(25)15-16-6-2-1-3-7-16/h1-11,14,33H,12-13,15H2,(H2,27,28,29,32)
InChIKeyYBWKVPPKGCRQAL-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.93
Rot. Bonds6

About 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 11547108) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID11547108
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF
InChIInChI=1S/C25H21FN4O4/c26-12-13-34-24(32)29-23-27-20-11-10-17(14-21(20)28-23)25(33)19-9-5-4-8-18(19)22(31)30(25)15-16-6-2-1-3-7-16/h1-11,14,33H,12-13,15H2,(H2,27,28,29,32)
InChIKeyYBWKVPPKGCRQAL-UHFFFAOYSA-N
XLogP3.93
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 11547108) is 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF.
What is the InChIKey of 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is YBWKVPPKGCRQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c26-12-13-34-24(32)29-23-27-20-11-10-17(14-21(20)28-23)25(33)19-9-5-4-8-18(19)22(31)30(25)15-16-6-2-1-3-7-16/h1-11,14,33H,12-13,15H2,(H2,27,28,29,32).
What are the key properties of 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 460.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11547108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).