3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C16H19FN4O2 — CID 68686175

IUPAC3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESN[C@H]1CCN(CC2Cn3c(=O)ccc4ncc(F)c2c43)C[C@H]1O
InChIInChI=1S/C16H19FN4O2/c17-10-5-19-12-1-2-14(23)21-7-9(15(10)16(12)21)6-20-4-3-11(18)13(22)8-20/h1-2,5,9,11,13,22H,3-4,6-8,18H2/t9?,11-,13+/m0/s1
InChIKeyCMIMOSIWEVEDAP-DALSCRRLSA-N
MW318.35 g/mol
LogP0.03
Rot. Bonds2

About 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 68686175) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID68686175
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESN[C@H]1CCN(CC2Cn3c(=O)ccc4ncc(F)c2c43)C[C@H]1O
InChIInChI=1S/C16H19FN4O2/c17-10-5-19-12-1-2-14(23)21-7-9(15(10)16(12)21)6-20-4-3-11(18)13(22)8-20/h1-2,5,9,11,13,22H,3-4,6-8,18H2/t9?,11-,13+/m0/s1
InChIKeyCMIMOSIWEVEDAP-DALSCRRLSA-N
XLogP0.03
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Related Compounds

(4R)-4-[(4-amino-1-piperidinyl)methyl]-3-fluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23633344
(4S)-4-[(4-amino-1-piperidinyl)methyl]-3,8-difluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23633410
4-[(4-Amino-1-piperidinyl)methyl]-3,4-difluoro-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23634204
(4R/S)-4-[(4-amino-1-piperidinyl)methyl]-8-chloro-3-fluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23634272
(4s)-4-[(4-Amino-1-piperidinyl)methyl]-3-fluoro-4-hydroxy-4,5-dihydro-7h-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23634276
(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 25022402
1-[2-[(3R,4S)-3-hydroxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 44194279
tert-butyl N-[[(3S,4R)-1-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]-4-hydroxypiperidin-3-yl]methyl]carbamate
CID 57707456
tert-butyl N-[(3R,4S)-1-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]-3-methoxypiperidin-4-yl]carbamate
CID 57707467
3-[[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707470
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707476
tert-butyl N-[[(2S)-4-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]morpholin-2-yl]methyl]carbamate
CID 57707478

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 68686175) is 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is N[C@H]1CCN(CC2Cn3c(=O)ccc4ncc(F)c2c43)C[C@H]1O.
What is the InChIKey of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is CMIMOSIWEVEDAP-DALSCRRLSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-10-5-19-12-1-2-14(23)21-7-9(15(10)16(12)21)6-20-4-3-11(18)13(22)8-20/h1-2,5,9,11,13,22H,3-4,6-8,18H2/t9?,11-,13+/m0/s1.
What are the key properties of 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 318.35 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 68686175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).