2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C29H28FN5O4 — CID 67162374

IUPAC2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1)OCCN1CCCCC1
InChIInChI=1S/C29H28FN5O4/c30-20-9-11-21(12-10-20)35-26(36)22-6-2-3-7-23(22)29(35,38)19-8-13-24-25(18-19)32-27(31-24)33-28(37)39-17-16-34-14-4-1-5-15-34/h2-3,6-13,18,38H,1,4-5,14-17H2,(H2,31,32,33,37)
InChIKeyDKRQNDRKSWRBQG-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.59
Rot. Bonds6

About 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 67162374) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID67162374
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1)OCCN1CCCCC1
InChIInChI=1S/C29H28FN5O4/c30-20-9-11-21(12-10-20)35-26(36)22-6-2-3-7-23(22)29(35,38)19-8-13-24-25(18-19)32-27(31-24)33-28(37)39-17-16-34-14-4-1-5-15-34/h2-3,6-13,18,38H,1,4-5,14-17H2,(H2,31,32,33,37)
InChIKeyDKRQNDRKSWRBQG-UHFFFAOYSA-N
XLogP4.59
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 67162374) is 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is DKRQNDRKSWRBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c30-20-9-11-21(12-10-20)35-26(36)22-6-2-3-7-23(22)29(35,38)19-8-13-24-25(18-19)32-27(31-24)33-28(37)39-17-16-34-14-4-1-5-15-34/h2-3,6-13,18,38H,1,4-5,14-17H2,(H2,31,32,33,37).
What are the key properties of 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 529.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67162374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).