1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane

C24H31FN6 — CID 53301007

IUPAC1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCCC(c1nnnn1-c1c(C)cccc1C)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN6/c1-4-22(24-26-27-28-31(24)23-18(2)7-5-8-19(23)3)30-14-6-13-29(15-16-30)17-20-9-11-21(25)12-10-20/h5,7-12,22H,4,6,13-17H2,1-3H3
InChIKeyDMXYYKOCGDWTRN-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.08
Rot. Bonds6

About 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane

1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 53301007) has the molecular formula C24H31FN6 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID53301007
Molecular FormulaC24H31FN6
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCCC(c1nnnn1-c1c(C)cccc1C)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN6/c1-4-22(24-26-27-28-31(24)23-18(2)7-5-8-19(23)3)30-14-6-13-29(15-16-30)17-20-9-11-21(25)12-10-20/h5,7-12,22H,4,6,13-17H2,1-3H3
InChIKeyDMXYYKOCGDWTRN-UHFFFAOYSA-N
XLogP4.08
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane (CID 53301007) is 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane is CCC(c1nnnn1-c1c(C)cccc1C)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is DMXYYKOCGDWTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6/c1-4-22(24-26-27-28-31(24)23-18(2)7-5-8-19(23)3)30-14-6-13-29(15-16-30)17-20-9-11-21(25)12-10-20/h5,7-12,22H,4,6,13-17H2,1-3H3.
What are the key properties of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 422.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 53301007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).