(3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

C31H33FN4O4 — CID 177380232

IUPAC(3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
SMILESCOC1CCC(n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc4c(c3)CCO4)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C31H33FN4O4/c1-17-29(18(2)40-34-17)20-4-10-26-25(15-20)33-30(35(26)21-5-8-23(38-3)9-6-21)27-16-24(32)31(37)36(27)22-7-11-28-19(14-22)12-13-39-28/h4,7,10-11,14-15,21,23-24,27H,5-6,8-9,12-13,16H2,1-3H3/t21?,23?,24-,27-/m0/s1
InChIKeyRVVNKKBOWPTVNS-PHJFPFEVSA-N
MW544.63 g/mol
LogP6.19
Rot. Bonds5

About (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

(3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (PubChem CID 177380232) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
PubChem CID177380232
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name(3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
SMILESCOC1CCC(n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc4c(c3)CCO4)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C31H33FN4O4/c1-17-29(18(2)40-34-17)20-4-10-26-25(15-20)33-30(35(26)21-5-8-23(38-3)9-6-21)27-16-24(32)31(37)36(27)22-7-11-28-19(14-22)12-13-39-28/h4,7,10-11,14-15,21,23-24,27H,5-6,8-9,12-13,16H2,1-3H3/t21?,23?,24-,27-/m0/s1
InChIKeyRVVNKKBOWPTVNS-PHJFPFEVSA-N
XLogP6.19
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one 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 (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (CID 177380232) is (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is COC1CCC(n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc4c(c3)CCO4)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
The InChIKey is RVVNKKBOWPTVNS-PHJFPFEVSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-17-29(18(2)40-34-17)20-4-10-26-25(15-20)33-30(35(26)21-5-8-23(38-3)9-6-21)27-16-24(32)31(37)36(27)22-7-11-28-19(14-22)12-13-39-28/h4,7,10-11,14-15,21,23-24,27H,5-6,8-9,12-13,16H2,1-3H3/t21?,23?,24-,27-/m0/s1.
What are the key properties of (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
(3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one has a molecular weight of 544.63 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 177380232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).