1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)

C19H26F6N8O5 — CID 154900666

IUPAC1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CN(CCc2nn[nH]n2)CCN(Cc2nccn2C2CC2)C1
InChIInChI=1S/C15H24N8O.2C2HF3O2/c24-13-9-21(5-3-14-17-19-20-18-14)7-8-22(10-13)11-15-16-4-6-23(15)12-1-2-12;2*3-2(4,5)1(6)7/h4,6,12-13,24H,1-3,5,7-11H2,(H,17,18,19,20);2*(H,6,7)
InChIKeyQABBDEGUJLPGGV-UHFFFAOYSA-N
MW560.46 g/mol
LogP0.72
Rot. Bonds6

About 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)

1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154900666) has the molecular formula C19H26F6N8O5 and a molecular weight of 560.46 g/mol. Its IUPAC name is 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154900666
Molecular FormulaC19H26F6N8O5
Molecular Weight560.46 g/mol
Exact Mass560.19
IUPAC Name1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CN(CCc2nn[nH]n2)CCN(Cc2nccn2C2CC2)C1
InChIInChI=1S/C15H24N8O.2C2HF3O2/c24-13-9-21(5-3-14-17-19-20-18-14)7-8-22(10-13)11-15-16-4-6-23(15)12-1-2-12;2*3-2(4,5)1(6)7/h4,6,12-13,24H,1-3,5,7-11H2,(H,17,18,19,20);2*(H,6,7)
InChIKeyQABBDEGUJLPGGV-UHFFFAOYSA-N
XLogP0.72
TPSA173.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid) (CID 154900666) is 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CN(CCc2nn[nH]n2)CCN(Cc2nccn2C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QABBDEGUJLPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N8O.2C2HF3O2/c24-13-9-21(5-3-14-17-19-20-18-14)7-8-22(10-13)11-15-16-4-6-23(15)12-1-2-12;2*3-2(4,5)1(6)7/h4,6,12-13,24H,1-3,5,7-11H2,(H,17,18,19,20);2*(H,6,7).
What are the key properties of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid)?
1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.46 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-[2-(2H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154900666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).