3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one

C22H22FN3O2 — CID 24870726

IUPAC3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one
SMILESO=C(CCCN1CC=C(N2C(=O)N=C3C=CC=CC32)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11,20H,3,6,12-15H2
InChIKeyJTJGVPVWLDMGBT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.75
Rot. Bonds6

About 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one (PubChem CID 24870726) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one
PubChem CID24870726
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one
SMILESO=C(CCCN1CC=C(N2C(=O)N=C3C=CC=CC32)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11,20H,3,6,12-15H2
InChIKeyJTJGVPVWLDMGBT-UHFFFAOYSA-N
XLogP3.75
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one (CID 24870726) is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one is O=C(CCCN1CC=C(N2C(=O)N=C3C=CC=CC32)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one?
The InChIKey is JTJGVPVWLDMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11,20H,3,6,12-15H2.
What are the key properties of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one?
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one is sourced from PubChem (CID 24870726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).