[(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C28H36FN3O4 — CID 18631043

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C28H36FN3O4/c1-19(2)26-22-10-9-21(29)17-20(22)11-12-28(26,36-25(33)18-35-4)13-14-31(3)15-16-32-24-8-6-5-7-23(24)30-27(32)34/h5-10,17,19,26H,11-16,18H2,1-4H3,(H,30,34)/t26-,28-/m0/s1
InChIKeyQZFRKVFKVCCPLQ-XCZPVHLTSA-N
MW497.61 g/mol
LogP4.11
Rot. Bonds10

About [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631043) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631043
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C28H36FN3O4/c1-19(2)26-22-10-9-21(29)17-20(22)11-12-28(26,36-25(33)18-35-4)13-14-31(3)15-16-32-24-8-6-5-7-23(24)30-27(32)34/h5-10,17,19,26H,11-16,18H2,1-4H3,(H,30,34)/t26-,28-/m0/s1
InChIKeyQZFRKVFKVCCPLQ-XCZPVHLTSA-N
XLogP4.11
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631043) is [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is QZFRKVFKVCCPLQ-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-19(2)26-22-10-9-21(29)17-20(22)11-12-28(26,36-25(33)18-35-4)13-14-31(3)15-16-32-24-8-6-5-7-23(24)30-27(32)34/h5-10,17,19,26H,11-16,18H2,1-4H3,(H,30,34)/t26-,28-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 497.61 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).