3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C16H18ClFN4O2 — CID 23634272

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2(O)Cn3c(=O)c(Cl)cc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H18ClFN4O2/c17-10-5-12-14-13(11(18)6-20-12)16(24,8-22(14)15(10)23)7-21-3-1-9(19)2-4-21/h5-6,9,24H,1-4,7-8,19H2
InChIKeyRHAUTLVVEOMMBR-UHFFFAOYSA-N
MW352.80 g/mol
LogP0.81
Rot. Bonds2

About 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23634272) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23634272
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2(O)Cn3c(=O)c(Cl)cc4ncc(F)c2c43)CC1
InChIInChI=1S/C16H18ClFN4O2/c17-10-5-12-14-13(11(18)6-20-12)16(24,8-22(14)15(10)23)7-21-3-1-9(19)2-4-21/h5-6,9,24H,1-4,7-8,19H2
InChIKeyRHAUTLVVEOMMBR-UHFFFAOYSA-N
XLogP0.81
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-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
(3S)-5-fluoro-3-hydroxy-3-[[4-[(3-oxo-4H-quinoxalin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23633832
(4R/S)-8-Chloro-3-fluoro-4-hydroxy-4-(hydroxymethyl)-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23634275
(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-(quinoxalin-2-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634346
(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
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-[[(3S,4R)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707491
3-[(4-Aminopiperidin-1-yl)methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 59355193
[1-[(5-Fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 67527269
(3R)-6-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 67527333

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23634272) is 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NC1CCN(CC2(O)Cn3c(=O)c(Cl)cc4ncc(F)c2c43)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is RHAUTLVVEOMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c17-10-5-12-14-13(11(18)6-20-12)16(24,8-22(14)15(10)23)7-21-3-1-9(19)2-4-21/h5-6,9,24H,1-4,7-8,19H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 352.80 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-10-chloro-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23634272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).