(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

C28H28FN3O2 — CID 173111024

IUPAC(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)O[C@H](C)C3)cccc1-n1c(C2CCCO2)nc2cc(F)ccc21
InChIInChI=1S/C28H28FN3O2/c1-17-13-19-8-10-22(15-27(19)34-17)30-16-20-5-3-6-24(18(20)2)32-25-11-9-21(29)14-23(25)31-28(32)26-7-4-12-33-26/h3,5-6,8-11,14-15,17,26,30H,4,7,12-13,16H2,1-2H3/t17-,26?/m1/s1
InChIKeyHSFNAVXBYLXQQD-SIHBAMTISA-N
MW457.55 g/mol
LogP6.26
Rot. Bonds5

About (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 173111024) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound Name(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
PubChem CID173111024
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)O[C@H](C)C3)cccc1-n1c(C2CCCO2)nc2cc(F)ccc21
InChIInChI=1S/C28H28FN3O2/c1-17-13-19-8-10-22(15-27(19)34-17)30-16-20-5-3-6-24(18(20)2)32-25-11-9-21(29)14-23(25)31-28(32)26-7-4-12-33-26/h3,5-6,8-11,14-15,17,26,30H,4,7,12-13,16H2,1-2H3/t17-,26?/m1/s1
InChIKeyHSFNAVXBYLXQQD-SIHBAMTISA-N
XLogP6.26
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (CID 173111024) is (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is Cc1c(CNc2ccc3c(c2)O[C@H](C)C3)cccc1-n1c(C2CCCO2)nc2cc(F)ccc21.
What is the InChIKey of (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is HSFNAVXBYLXQQD-SIHBAMTISA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-17-13-19-8-10-22(15-27(19)34-17)30-16-20-5-3-6-24(18(20)2)32-25-11-9-21(29)14-23(25)31-28(32)26-7-4-12-33-26/h3,5-6,8-11,14-15,17,26,30H,4,7,12-13,16H2,1-2H3/t17-,26?/m1/s1.
What are the key properties of (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 457.55 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 173111024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).