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

C28H27ClFN5O4 — CID 67161460

IUPAC2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCN(CC)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C28H27ClFN5O4/c1-3-34(4-2)14-15-39-27(37)33-26-31-21-13-12-17(16-22(21)32-26)28(38)19-9-6-5-8-18(19)25(36)35(28)23-11-7-10-20(29)24(23)30/h5-13,16,38H,3-4,14-15H2,1-2H3,(H2,31,32,33,37)
InChIKeySDGGTSSMGYRFDT-UHFFFAOYSA-N
MW552.01 g/mol
LogP5.10
Rot. Bonds8

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

2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 67161460) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID67161460
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCN(CC)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C28H27ClFN5O4/c1-3-34(4-2)14-15-39-27(37)33-26-31-21-13-12-17(16-22(21)32-26)28(38)19-9-6-5-8-18(19)25(36)35(28)23-11-7-10-20(29)24(23)30/h5-13,16,38H,3-4,14-15H2,1-2H3,(H2,31,32,33,37)
InChIKeySDGGTSSMGYRFDT-UHFFFAOYSA-N
XLogP5.10
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 67161460) is 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is CCN(CC)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1.
What is the InChIKey of 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is SDGGTSSMGYRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-3-34(4-2)14-15-39-27(37)33-26-31-21-13-12-17(16-22(21)32-26)28(38)19-9-6-5-8-18(19)25(36)35(28)23-11-7-10-20(29)24(23)30/h5-13,16,38H,3-4,14-15H2,1-2H3,(H2,31,32,33,37).
What are the key properties of 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 552.01 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67161460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).