12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C17H21FN4O — CID 68713868

IUPAC12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESNC1CCN(CC2CCc3c(F)cnc4ccc(=O)n2c34)CC1
InChIInChI=1S/C17H21FN4O/c18-14-9-20-15-3-4-16(23)22-12(1-2-13(14)17(15)22)10-21-7-5-11(19)6-8-21/h3-4,9,11-12H,1-2,5-8,10,19H2
InChIKeySKTZDLCIAMVHAK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.45
Rot. Bonds2

About 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 68713868) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID68713868
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESNC1CCN(CC2CCc3c(F)cnc4ccc(=O)n2c34)CC1
InChIInChI=1S/C17H21FN4O/c18-14-9-20-15-3-4-16(23)22-12(1-2-13(14)17(15)22)10-21-7-5-11(19)6-8-21/h3-4,9,11-12H,1-2,5-8,10,19H2
InChIKeySKTZDLCIAMVHAK-UHFFFAOYSA-N
XLogP1.45
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Related Compounds

7-Fluoro-1-[2-[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 44194469
1-[2-[4-[(5-Chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44194567
N-[(6-fluoro-3-pyridinyl)methyl]-6-[4-(2-pyridin-4-yl-3-pyridinyl)piperazin-1-yl]hexanamide
CID 76284725
4-fluoro-N-[(1R)-1-[5-(2-methyl-4-pyridinyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]benzamide
CID 142580297
1-[1-[2-(7-Fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)urea
CID 118712939
4-fluoro-N-[(1R)-1-(5-pyridin-3-yl-7,8-dihydro-6H-1,5-naphthyridin-2-yl)ethyl]benzamide
CID 162656812
1'-(3-fluorobenzyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide
CID 42521529
1-Benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
CID 118713203
1-Benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]urea
CID 118713206
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(5-fluoro-3-pyridinyl)prop-2-enamide
CID 13956996
5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
CID 42324865
5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
CID 42326538

Frequently Asked Questions

What is the IUPAC name of 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 68713868) is 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is NC1CCN(CC2CCc3c(F)cnc4ccc(=O)n2c34)CC1.
What is the InChIKey of 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is SKTZDLCIAMVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c18-14-9-20-15-3-4-16(23)22-12(1-2-13(14)17(15)22)10-21-7-5-11(19)6-8-21/h3-4,9,11-12H,1-2,5-8,10,19H2.
What are the key properties of 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 316.38 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 68713868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).