[(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;hydrochloride

C28H37ClFN3O4 — CID 18631066

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;hydrochloride
SMILESCOCC(=O)O[C@]1(CCN(C)CCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl
InChIInChI=1S/C28H36FN3O4.ClH/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);1H/t26-,28-;/m0./s1
InChIKeyISYZMBSBPAQUFN-OCXYILCQSA-N
MW534.07 g/mol
LogP4.53
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;hydrochloride

[(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;hydrochloride (PubChem CID 18631066) has the molecular formula C28H37ClFN3O4 and a molecular weight of 534.07 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;hydrochloride.

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;hydrochloride
PubChem CID18631066
Molecular FormulaC28H37ClFN3O4
Molecular Weight534.07 g/mol
Exact Mass533.25
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;hydrochloride
SMILESCOCC(=O)O[C@]1(CCN(C)CCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl
InChIInChI=1S/C28H36FN3O4.ClH/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);1H/t26-,28-;/m0./s1
InChIKeyISYZMBSBPAQUFN-OCXYILCQSA-N
XLogP4.53
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.07
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;hydrochloride?
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;hydrochloride (CID 18631066) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COCC(=O)O[C@]1(CCN(C)CCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.
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;hydrochloride?
The InChIKey is ISYZMBSBPAQUFN-OCXYILCQSA-N. The full InChI is InChI=1S/C28H36FN3O4.ClH/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);1H/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;hydrochloride?
[(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;hydrochloride has a molecular weight of 534.07 g/mol, XLogP of 4.53, 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;hydrochloride is sourced from PubChem (CID 18631066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).