sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H21FN3NaO4 — CID 67129121

IUPACsodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+]
InChIInChI=1S/C26H22FN3O4.Na/c1-14-28-20-8-5-16(27)10-23(20)30(14)22-4-2-3-19-21(13-34-26(19)22)29-17-6-7-18-15(9-25(31)32)12-33-24(18)11-17;/h2-8,10-11,15,21,29H,9,12-13H2,1H3,(H,31,32);/q;+1/p-1/t15-,21-;/m1./s1
InChIKeyISBNQSVUWIPUKA-CQWFHMBZSA-M
MW481.46 g/mol
LogP0.64
Rot. Bonds5

About sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67129121) has the molecular formula C26H21FN3NaO4 and a molecular weight of 481.46 g/mol. Its IUPAC name is sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67129121
Molecular FormulaC26H21FN3NaO4
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Namesodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+]
InChIInChI=1S/C26H22FN3O4.Na/c1-14-28-20-8-5-16(27)10-23(20)30(14)22-4-2-3-19-21(13-34-26(19)22)29-17-6-7-18-15(9-25(31)32)12-33-24(18)11-17;/h2-8,10-11,15,21,29H,9,12-13H2,1H3,(H,31,32);/q;+1/p-1/t15-,21-;/m1./s1
InChIKeyISBNQSVUWIPUKA-CQWFHMBZSA-M
XLogP0.64
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67129121) is sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is Cc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is ISBNQSVUWIPUKA-CQWFHMBZSA-M. The full InChI is InChI=1S/C26H22FN3O4.Na/c1-14-28-20-8-5-16(27)10-23(20)30(14)22-4-2-3-19-21(13-34-26(19)22)29-17-6-7-18-15(9-25(31)32)12-33-24(18)11-17;/h2-8,10-11,15,21,29H,9,12-13H2,1H3,(H,31,32);/q;+1/p-1/t15-,21-;/m1./s1.
What are the key properties of sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 481.46 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67129121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).