[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone

C23H24FN3O2 — CID 24996825

IUPAC[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCc1ccccc1[C@@H]1CCc2c(C(=O)N3CC(F)C3)cc3c(nc(C)n3C)c2O1
InChIInChI=1S/C23H24FN3O2/c1-13-6-4-5-7-16(13)20-9-8-17-18(23(28)27-11-15(24)12-27)10-19-21(22(17)29-20)25-14(2)26(19)3/h4-7,10,15,20H,8-9,11-12H2,1-3H3/t20-/m0/s1
InChIKeyYBGDJKRGGZWWSZ-FQEVSTJZSA-N
MW393.46 g/mol
LogP4.05
Rot. Bonds2

About [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone

[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 24996825) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID24996825
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCc1ccccc1[C@@H]1CCc2c(C(=O)N3CC(F)C3)cc3c(nc(C)n3C)c2O1
InChIInChI=1S/C23H24FN3O2/c1-13-6-4-5-7-16(13)20-9-8-17-18(23(28)27-11-15(24)12-27)10-19-21(22(17)29-20)25-14(2)26(19)3/h4-7,10,15,20H,8-9,11-12H2,1-3H3/t20-/m0/s1
InChIKeyYBGDJKRGGZWWSZ-FQEVSTJZSA-N
XLogP4.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone (CID 24996825) is [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone is Cc1ccccc1[C@@H]1CCc2c(C(=O)N3CC(F)C3)cc3c(nc(C)n3C)c2O1.
What is the InChIKey of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is YBGDJKRGGZWWSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-13-6-4-5-7-16(13)20-9-8-17-18(23(28)27-11-15(24)12-27)10-19-21(22(17)29-20)25-14(2)26(19)3/h4-7,10,15,20H,8-9,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone?
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 393.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 24996825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).