10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C18H22FN3O — CID 68555965

IUPAC10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESNC1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)CC1
InChIInChI=1S/C18H22FN3O/c19-15-3-1-12-2-4-16(23)22-10-5-13(17(15)18(12)22)11-21-8-6-14(20)7-9-21/h1-4,13-14H,5-11,20H2
InChIKeyYWQHYAYZBBNZKL-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.05
Rot. Bonds2

About 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 68555965) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID68555965
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESNC1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)CC1
InChIInChI=1S/C18H22FN3O/c19-15-3-1-12-2-4-16(23)22-10-5-13(17(15)18(12)22)11-21-8-6-14(20)7-9-21/h1-4,13-14H,5-11,20H2
InChIKeyYWQHYAYZBBNZKL-UHFFFAOYSA-N
XLogP2.05
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 68555965) is 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is NC1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)CC1.
What is the InChIKey of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is YWQHYAYZBBNZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-15-3-1-12-2-4-16(23)22-10-5-13(17(15)18(12)22)11-21-8-6-14(20)7-9-21/h1-4,13-14H,5-11,20H2.
What are the key properties of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 315.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 68555965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).