3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one

C24H25FN6O3S — CID 24890946

IUPAC3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one
SMILESO=C1CSc2nnc(CN[C@H]3CCN(CC4Cn5c(=O)ccc6ccc(F)c4c65)C[C@H]3O)cc2N1
InChIInChI=1S/C24H25FN6O3S/c25-16-3-1-13-2-4-21(34)31-10-14(22(16)23(13)31)9-30-6-5-17(19(32)11-30)26-8-15-7-18-24(29-28-15)35-12-20(33)27-18/h1-4,7,14,17,19,26,32H,5-6,8-12H2,(H,27,33)/t14?,17-,19+/m0/s1
InChIKeyALBRFCMKVKVWLD-DEGSQWPTSA-N
MW496.57 g/mol
LogP1.30
Rot. Bonds5

About 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one

3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one (PubChem CID 24890946) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one.

Molecular Properties

Compound Name3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one
PubChem CID24890946
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one
SMILESO=C1CSc2nnc(CN[C@H]3CCN(CC4Cn5c(=O)ccc6ccc(F)c4c65)C[C@H]3O)cc2N1
InChIInChI=1S/C24H25FN6O3S/c25-16-3-1-13-2-4-21(34)31-10-14(22(16)23(13)31)9-30-6-5-17(19(32)11-30)26-8-15-7-18-24(29-28-15)35-12-20(33)27-18/h1-4,7,14,17,19,26,32H,5-6,8-12H2,(H,27,33)/t14?,17-,19+/m0/s1
InChIKeyALBRFCMKVKVWLD-DEGSQWPTSA-N
XLogP1.30
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one with MolForge

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Related Compounds

3-[[4-(5,6-dihydrofuro[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891350
3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;dihydrochloride
CID 25100466
7-fluoro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 24873206
3-[[4-(2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891049
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
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
7-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 24872167
(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 91800624
5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)amino]-1-hydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45381109
(5R)-5-[[2-(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)ethylamino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67349051
(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 91800558
8-fluoro-10-[(3-hydroxypiperidin-1-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 173137174

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?
The IUPAC name of 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one (CID 24890946) is 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one.
What is the SMILES notation for 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?
The canonical SMILES for 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one is O=C1CSc2nnc(CN[C@H]3CCN(CC4Cn5c(=O)ccc6ccc(F)c4c65)C[C@H]3O)cc2N1.
What is the InChIKey of 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?
The InChIKey is ALBRFCMKVKVWLD-DEGSQWPTSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c25-16-3-1-13-2-4-21(34)31-10-14(22(16)23(13)31)9-30-6-5-17(19(32)11-30)26-8-15-7-18-24(29-28-15)35-12-20(33)27-18/h1-4,7,14,17,19,26,32H,5-6,8-12H2,(H,27,33)/t14?,17-,19+/m0/s1.
What are the key properties of 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?
3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one has a molecular weight of 496.57 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one is sourced from PubChem (CID 24890946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).