3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C16H18F2N4O2 — CID 59355193

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H18F2N4O2/c17-10-5-12-14-13(11(18)6-20-12)16(24,8-22(14)15(10)23)7-21-3-1-9(19)2-4-21/h5-6,9,24H,1-4,7-8,19H2
InChIKeyUXAFBNIKQNQNSK-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.30
Rot. Bonds2

About 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 59355193) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-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]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID59355193
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H18F2N4O2/c17-10-5-12-14-13(11(18)6-20-12)16(24,8-22(14)15(10)23)7-21-3-1-9(19)2-4-21/h5-6,9,24H,1-4,7-8,19H2
InChIKeyUXAFBNIKQNQNSK-UHFFFAOYSA-N
XLogP0.30
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-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]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 59355193) is 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-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]-5,10-difluoro-3-hydroxy-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]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NC1CCN(CC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is UXAFBNIKQNQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-10-5-12-14-13(11(18)6-20-12)16(24,8-22(14)15(10)23)7-21-3-1-9(19)2-4-21/h5-6,9,24H,1-4,7-8,19H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 336.34 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 59355193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).