2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

C23H33ClFN5O2 — CID 66874206

IUPAC2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESC[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)ccc(F)c2o1.Cl
InChIInChI=1S/C23H32FN5O2.ClH/c1-13-11-25-12-14(2)29(13)23-27-20-18(7-8-19(24)21(20)31-23)22(30)26-15-9-16-5-4-6-17(10-15)28(16)3;/h7-8,13-17,25H,4-6,9-12H2,1-3H3,(H,26,30);1H/t13-,14-,15?,16?,17?;/m0./s1
InChIKeySCRLQDYEBNBIQN-FERFZRDOSA-N
MW466.00 g/mol
LogP3.32
Rot. Bonds3

About 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66874206) has the molecular formula C23H33ClFN5O2 and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID66874206
Molecular FormulaC23H33ClFN5O2
Molecular Weight466.00 g/mol
Exact Mass465.23
IUPAC Name2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESC[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)ccc(F)c2o1.Cl
InChIInChI=1S/C23H32FN5O2.ClH/c1-13-11-25-12-14(2)29(13)23-27-20-18(7-8-19(24)21(20)31-23)22(30)26-15-9-16-5-4-6-17(10-15)28(16)3;/h7-8,13-17,25H,4-6,9-12H2,1-3H3,(H,26,30);1H/t13-,14-,15?,16?,17?;/m0./s1
InChIKeySCRLQDYEBNBIQN-FERFZRDOSA-N
XLogP3.32
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride 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 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 66874206) is 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is C[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)ccc(F)c2o1.Cl.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is SCRLQDYEBNBIQN-FERFZRDOSA-N. The full InChI is InChI=1S/C23H32FN5O2.ClH/c1-13-11-25-12-14(2)29(13)23-27-20-18(7-8-19(24)21(20)31-23)22(30)26-15-9-16-5-4-6-17(10-15)28(16)3;/h7-8,13-17,25H,4-6,9-12H2,1-3H3,(H,26,30);1H/t13-,14-,15?,16?,17?;/m0./s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 466.00 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-7-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66874206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).