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

C17H21FN4O2 — CID 68713158

IUPAC12-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESN[C@H]1CCN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C17H21FN4O2/c18-12-7-20-14-3-4-16(24)22-10(1-2-11(12)17(14)22)8-21-6-5-13(19)15(23)9-21/h3-4,7,10,13,15,23H,1-2,5-6,8-9,19H2/t10?,13-,15+/m0/s1
InChIKeyVVZJHDGIADPDDP-HQPFYNDMSA-N
MW332.38 g/mol
LogP0.42
Rot. Bonds2

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

12-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 68713158) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID68713158
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name12-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESN[C@H]1CCN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C17H21FN4O2/c18-12-7-20-14-3-4-16(24)22-10(1-2-11(12)17(14)22)8-21-6-5-13(19)15(23)9-21/h3-4,7,10,13,15,23H,1-2,5-6,8-9,19H2/t10?,13-,15+/m0/s1
InChIKeyVVZJHDGIADPDDP-HQPFYNDMSA-N
XLogP0.42
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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

12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 68709206
(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 68713463
tert-butyl N-[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamate
CID 86640637
tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid
CID 68712827
(2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25104089
(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25103973
2-(azidomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 91429812
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
2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 131739487
10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
CID 66839850
6-[[[1-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 131739478
1-[2-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;dihydrochloride
CID 67498576

Frequently Asked Questions

What is the IUPAC name of 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 68713158) is 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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-[[(3R,4S)-4-amino-3-hydroxypiperidin-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-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is N[C@H]1CCN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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 VVZJHDGIADPDDP-HQPFYNDMSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-12-7-20-14-3-4-16(24)22-10(1-2-11(12)17(14)22)8-21-6-5-13(19)15(23)9-21/h3-4,7,10,13,15,23H,1-2,5-6,8-9,19H2/t10?,13-,15+/m0/s1.
What are the key properties of 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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 332.38 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(3R,4S)-4-amino-3-hydroxypiperidin-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 68713158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).