5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole

C22H24FN7 — CID 139322477

IUPAC5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole
SMILESCCCCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c2c1CCC2N=[N+]=[N-]
InChIInChI=1S/C22H24FN7/c1-4-5-6-14-12-15(22-26-29-30(3)27-22)11-13(2)20(14)16-7-9-18(23)21-17(16)8-10-19(21)25-28-24/h7,9,11-12,19H,4-6,8,10H2,1-3H3
InChIKeySYUXBIXHBQENHU-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.63
Rot. Bonds6

About 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole

5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole (PubChem CID 139322477) has the molecular formula C22H24FN7 and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole
PubChem CID139322477
Molecular FormulaC22H24FN7
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Name5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole
SMILESCCCCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c2c1CCC2N=[N+]=[N-]
InChIInChI=1S/C22H24FN7/c1-4-5-6-14-12-15(22-26-29-30(3)27-22)11-13(2)20(14)16-7-9-18(23)21-17(16)8-10-19(21)25-28-24/h7,9,11-12,19H,4-6,8,10H2,1-3H3
InChIKeySYUXBIXHBQENHU-UHFFFAOYSA-N
XLogP5.63
TPSA92.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole?
The IUPAC name of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole (CID 139322477) is 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole.
What is the SMILES notation for 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole?
The canonical SMILES for 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole is CCCCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c2c1CCC2N=[N+]=[N-].
What is the InChIKey of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole?
The InChIKey is SYUXBIXHBQENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7/c1-4-5-6-14-12-15(22-26-29-30(3)27-22)11-13(2)20(14)16-7-9-18(23)21-17(16)8-10-19(21)25-28-24/h7,9,11-12,19H,4-6,8,10H2,1-3H3.
What are the key properties of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole?
5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole has a molecular weight of 405.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3-butyl-5-methylphenyl]-2-methyltetrazole is sourced from PubChem (CID 139322477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).