3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C16H18F2N4O — CID 23634204

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2(F)Cn3c(=O)ccc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H18F2N4O/c17-11-7-20-12-1-2-13(23)22-9-16(18,14(11)15(12)22)8-21-5-3-10(19)4-6-21/h1-2,7,10H,3-6,8-9,19H2
InChIKeyXQYKEFSRDJJFOZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.14
Rot. Bonds2

About 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23634204) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23634204
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2(F)Cn3c(=O)ccc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H18F2N4O/c17-11-7-20-12-1-2-13(23)22-9-16(18,14(11)15(12)22)8-21-5-3-10(19)4-6-21/h1-2,7,10H,3-6,8-9,19H2
InChIKeyXQYKEFSRDJJFOZ-UHFFFAOYSA-N
XLogP1.14
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one 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 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23634204) is 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NC1CCN(CC2(F)Cn3c(=O)ccc4ncc(F)c2c43)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is XQYKEFSRDJJFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c17-11-7-20-12-1-2-13(23)22-9-16(18,14(11)15(12)22)8-21-5-3-10(19)4-6-21/h1-2,7,10H,3-6,8-9,19H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 320.34 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23634204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).