2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole

C44H50FN5O4 — CID 158169985

IUPAC2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole
SMILESCN1CCC(OC(c2ccc3c(c2)OCCC3)c2nc3ccccc3[nH]2)CC1.Cc1ccc(C(OC2CCN(C)CC2)c2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C23H27N3O2.C21H23FN2O2/c1-26-12-10-18(11-13-26)28-22(23-24-19-6-2-3-7-20(19)25-23)17-9-8-16-5-4-14-27-21(16)15-17;1-14-7-8-16(17(22)13-14)20(25-15-9-11-24(2)12-10-15)21-23-18-5-3-4-6-19(18)26-21/h2-3,6-9,15,18,22H,4-5,10-14H2,1H3,(H,24,25);3-8,13,15,20H,9-12H2,1-2H3
InChIKeyFXIISMPVIXWSMW-UHFFFAOYSA-N
MW731.91 g/mol
LogP8.56
Rot. Bonds8

About 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole

2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole (PubChem CID 158169985) has the molecular formula C44H50FN5O4 and a molecular weight of 731.91 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole
PubChem CID158169985
Molecular FormulaC44H50FN5O4
Molecular Weight731.91 g/mol
Exact Mass731.38
IUPAC Name2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole
SMILESCN1CCC(OC(c2ccc3c(c2)OCCC3)c2nc3ccccc3[nH]2)CC1.Cc1ccc(C(OC2CCN(C)CC2)c2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C23H27N3O2.C21H23FN2O2/c1-26-12-10-18(11-13-26)28-22(23-24-19-6-2-3-7-20(19)25-23)17-9-8-16-5-4-14-27-21(16)15-17;1-14-7-8-16(17(22)13-14)20(25-15-9-11-24(2)12-10-15)21-23-18-5-3-4-6-19(18)26-21/h2-3,6-9,15,18,22H,4-5,10-14H2,1H3,(H,24,25);3-8,13,15,20H,9-12H2,1-2H3
InChIKeyFXIISMPVIXWSMW-UHFFFAOYSA-N
XLogP8.56
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.91
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole?
The IUPAC name of 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole (CID 158169985) is 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole is CN1CCC(OC(c2ccc3c(c2)OCCC3)c2nc3ccccc3[nH]2)CC1.Cc1ccc(C(OC2CCN(C)CC2)c2nc3ccccc3o2)c(F)c1.
What is the InChIKey of 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole?
The InChIKey is FXIISMPVIXWSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C21H23FN2O2/c1-26-12-10-18(11-13-26)28-22(23-24-19-6-2-3-7-20(19)25-23)17-9-8-16-5-4-14-27-21(16)15-17;1-14-7-8-16(17(22)13-14)20(25-15-9-11-24(2)12-10-15)21-23-18-5-3-4-6-19(18)26-21/h2-3,6-9,15,18,22H,4-5,10-14H2,1H3,(H,24,25);3-8,13,15,20H,9-12H2,1-2H3.
What are the key properties of 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole?
2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole has a molecular weight of 731.91 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-chromen-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzoxazole is sourced from PubChem (CID 158169985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).