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

C17H22FN3O2 — CID 68555751

IUPAC10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILESNC1CCN(CC2CCN3C(=O)COc4ccc(F)c2c43)CC1
InChIInChI=1S/C17H22FN3O2/c18-13-1-2-14-17-16(13)11(3-8-21(17)15(22)10-23-14)9-20-6-4-12(19)5-7-20/h1-2,11-12H,3-10,19H2
InChIKeyQUWHOCHSJRNNDO-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.46
Rot. Bonds2

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

10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one (PubChem CID 68555751) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one.

Molecular Properties

Compound Name10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
PubChem CID68555751
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILESNC1CCN(CC2CCN3C(=O)COc4ccc(F)c2c43)CC1
InChIInChI=1S/C17H22FN3O2/c18-13-1-2-14-17-16(13)11(3-8-21(17)15(22)10-23-14)9-20-6-4-12(19)5-7-20/h1-2,11-12H,3-10,19H2
InChIKeyQUWHOCHSJRNNDO-UHFFFAOYSA-N
XLogP1.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one
CID 68911050
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
10-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 68552607
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 68529880
1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-amine
CID 120834490
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 66775058
6-[[[1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24890996
5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
CID 174605597
1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-amine
CID 22573243
8-[2-(4-aminopiperidin-1-yl)ethyl]-7-fluoro-1-methylquinolin-2-one;hydrochloride
CID 68509637
3-[(4-aminopiperidin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
CID 174571072

Frequently Asked Questions

What is the IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one (CID 68555751) is 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one.
What is the SMILES notation for 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The canonical SMILES for 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one is NC1CCN(CC2CCN3C(=O)COc4ccc(F)c2c43)CC1.
What is the InChIKey of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The InChIKey is QUWHOCHSJRNNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-13-1-2-14-17-16(13)11(3-8-21(17)15(22)10-23-14)9-20-6-4-12(19)5-7-20/h1-2,11-12H,3-10,19H2.
What are the key properties of 10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one has a molecular weight of 319.38 g/mol, XLogP of 1.46, 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-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one is sourced from PubChem (CID 68555751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).