1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol

C22H26FN5O — CID 126701914

IUPAC1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol
SMILESCc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2N
InChIInChI=1S/C22H26FN5O/c1-12-9-14(21-25-27-28(26-21)11-22(3,4)29)10-13(2)19(12)15-5-7-17(23)20-16(15)6-8-18(20)24/h5,7,9-10,18,29H,6,8,11,24H2,1-4H3/t18-/m1/s1
InChIKeyUPCPHMCIQSRNMO-GOSISDBHSA-N
MW395.48 g/mol
LogP3.48
Rot. Bonds4

About 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol

1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol (PubChem CID 126701914) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol
PubChem CID126701914
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol
SMILESCc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2N
InChIInChI=1S/C22H26FN5O/c1-12-9-14(21-25-27-28(26-21)11-22(3,4)29)10-13(2)19(12)15-5-7-17(23)20-16(15)6-8-18(20)24/h5,7,9-10,18,29H,6,8,11,24H2,1-4H3/t18-/m1/s1
InChIKeyUPCPHMCIQSRNMO-GOSISDBHSA-N
XLogP3.48
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol (CID 126701914) is 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol is Cc1cc(-c2nnn(CC(C)(C)O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2N.
What is the InChIKey of 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol?
The InChIKey is UPCPHMCIQSRNMO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-12-9-14(21-25-27-28(26-21)11-22(3,4)29)10-13(2)19(12)15-5-7-17(23)20-16(15)6-8-18(20)24/h5,7,9-10,18,29H,6,8,11,24H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol?
1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol has a molecular weight of 395.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(1R)-1-amino-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenyl]tetrazol-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 126701914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).