1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

C22H21FN4O3 — CID 157475138

IUPAC1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(C(=O)Cc2nnn(C)n2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-3-17(28)15-9-14(18(29)11-20-24-26-27(2)25-20)10-16-21(13-7-5-4-6-8-13)19(12-23)30-22(15)16/h4-10,19,21H,3,11-12H2,1-2H3/t19-,21+/m1/s1
InChIKeyBVMPMMHMBWJRQV-CTNGQTDRSA-N
MW408.43 g/mol
LogP3.09
Rot. Bonds7

About 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (PubChem CID 157475138) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
PubChem CID157475138
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(C(=O)Cc2nnn(C)n2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-3-17(28)15-9-14(18(29)11-20-24-26-27(2)25-20)10-16-21(13-7-5-4-6-8-13)19(12-23)30-22(15)16/h4-10,19,21H,3,11-12H2,1-2H3/t19-,21+/m1/s1
InChIKeyBVMPMMHMBWJRQV-CTNGQTDRSA-N
XLogP3.09
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (CID 157475138) is 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is CCC(=O)c1cc(C(=O)Cc2nnn(C)n2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The InChIKey is BVMPMMHMBWJRQV-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-3-17(28)15-9-14(18(29)11-20-24-26-27(2)25-20)10-16-21(13-7-5-4-6-8-13)19(12-23)30-22(15)16/h4-10,19,21H,3,11-12H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one has a molecular weight of 408.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(fluoromethyl)-5-[2-(2-methyltetrazol-5-yl)acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is sourced from PubChem (CID 157475138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).