methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H15Cl2FN4O4 — CID 11576956

IUPACmethyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(Cl)c3F)cc2[nH]1
InChIInChI=1S/C23H15Cl2FN4O4/c1-34-22(32)29-21-27-15-8-6-11(10-16(15)28-21)23(33)13-5-3-2-4-12(13)20(31)30(23)17-9-7-14(24)18(25)19(17)26/h2-10,33H,1H3,(H2,27,28,29,32)
InChIKeyMIYHBUSQLPUGHH-UHFFFAOYSA-N
MW501.30 g/mol
LogP5.04
Rot. Bonds3

About methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11576956) has the molecular formula C23H15Cl2FN4O4 and a molecular weight of 501.30 g/mol. Its IUPAC name is methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11576956
Molecular FormulaC23H15Cl2FN4O4
Molecular Weight501.30 g/mol
Exact Mass500.05
IUPAC Namemethyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(Cl)c3F)cc2[nH]1
InChIInChI=1S/C23H15Cl2FN4O4/c1-34-22(32)29-21-27-15-8-6-11(10-16(15)28-21)23(33)13-5-3-2-4-12(13)20(31)30(23)17-9-7-14(24)18(25)19(17)26/h2-10,33H,1H3,(H2,27,28,29,32)
InChIKeyMIYHBUSQLPUGHH-UHFFFAOYSA-N
XLogP5.04
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11576956) is methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(Cl)c3F)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MIYHBUSQLPUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O4/c1-34-22(32)29-21-27-15-8-6-11(10-16(15)28-21)23(33)13-5-3-2-4-12(13)20(31)30(23)17-9-7-14(24)18(25)19(17)26/h2-10,33H,1H3,(H2,27,28,29,32).
What are the key properties of methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 501.30 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(3,4-dichloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11576956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).