methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H29FN4O4 — CID 86697271

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nnnn6C)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C30H29FN4O4/c1-16-11-18(30-32-33-34-35(30)3)12-17(2)28(16)22-7-9-24(31)29-23(22)8-10-25(29)39-20-5-6-21-19(13-27(36)37-4)15-38-26(21)14-20/h5-7,9,11-12,14,19,25H,8,10,13,15H2,1-4H3/t19-,25-/m1/s1
InChIKeyNXSDFGRUJKWKST-KBMIEXCESA-N
MW528.58 g/mol
LogP5.41
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697271) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697271
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nnnn6C)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C30H29FN4O4/c1-16-11-18(30-32-33-34-35(30)3)12-17(2)28(16)22-7-9-24(31)29-23(22)8-10-25(29)39-20-5-6-21-19(13-27(36)37-4)15-38-26(21)14-20/h5-7,9,11-12,14,19,25H,8,10,13,15H2,1-4H3/t19-,25-/m1/s1
InChIKeyNXSDFGRUJKWKST-KBMIEXCESA-N
XLogP5.41
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697271) is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nnnn6C)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is NXSDFGRUJKWKST-KBMIEXCESA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-16-11-18(30-32-33-34-35(30)3)12-17(2)28(16)22-7-9-24(31)29-23(22)8-10-25(29)39-20-5-6-21-19(13-27(36)37-4)15-38-26(21)14-20/h5-7,9,11-12,14,19,25H,8,10,13,15H2,1-4H3/t19-,25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 528.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methyltetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).