methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C22H18N4O5 — CID 11697396

IUPACmethyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccco3)cc2[nH]1
InChIInChI=1S/C22H18N4O5/c1-30-21(28)25-20-23-17-9-8-13(11-18(17)24-20)22(29)16-7-3-2-6-15(16)19(27)26(22)12-14-5-4-10-31-14/h2-11,29H,12H2,1H3,(H2,23,24,25,28)
InChIKeyJXJRYRLOPAJKKZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.18
Rot. Bonds4

About methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11697396) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11697396
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Namemethyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccco3)cc2[nH]1
InChIInChI=1S/C22H18N4O5/c1-30-21(28)25-20-23-17-9-8-13(11-18(17)24-20)22(29)16-7-3-2-6-15(16)19(27)26(22)12-14-5-4-10-31-14/h2-11,29H,12H2,1H3,(H2,23,24,25,28)
InChIKeyJXJRYRLOPAJKKZ-UHFFFAOYSA-N
XLogP3.18
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11697396) is methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccco3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is JXJRYRLOPAJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-30-21(28)25-20-23-17-9-8-13(11-18(17)24-20)22(29)16-7-3-2-6-15(16)19(27)26(22)12-14-5-4-10-31-14/h2-11,29H,12H2,1H3,(H2,23,24,25,28).
What are the key properties of methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 418.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11697396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).