2-[[4-(6,7-dihydro-[1,4]oxathiino[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

C24H26FN5O2S — CID 25030963

IUPAC2-[[4-(6,7-dihydro-[1,4]oxathiino[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
SMILESO=c1ccc2ccc(F)c3c2n1C(CN1CCC(NCc2cc4c(nn2)OCCS4)CC1)C3
InChIInChI=1S/C24H26FN5O2S/c25-20-3-1-15-2-4-22(31)30-18(12-19(20)23(15)30)14-29-7-5-16(6-8-29)26-13-17-11-21-24(28-27-17)32-9-10-33-21/h1-4,11,16,18,26H,5-10,12-14H2
InChIKeyHLUAVMAVRIUCKY-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.77
Rot. Bonds5

About 2-[[4-(6,7-dihydro-[1,4]oxathiino[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

2-[[4-(6,7-dihydro-[1,4]oxathiino[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 (PubChem CID 25030963) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[4-(6,7-dihydro-[1,4]oxathiino[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.

Molecular Properties

Compound Name2-[[4-(6,7-dihydro-[1,4]oxathiino[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
PubChem CID25030963
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name2-[[4-(6,7-dihydro-[1,4]oxathiino[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
SMILESO=c1ccc2ccc(F)c3c2n1C(CN1CCC(NCc2cc4c(nn2)OCCS4)CC1)C3
InChIInChI=1S/C24H26FN5O2S/c25-20-3-1-15-2-4-22(31)30-18(12-19(20)23(15)30)14-29-7-5-16(6-8-29)26-13-17-11-21-24(28-27-17)32-9-10-33-21/h1-4,11,16,18,26H,5-10,12-14H2
InChIKeyHLUAVMAVRIUCKY-UHFFFAOYSA-N
XLogP2.77
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(6,7-dihydro-[1,4]oxathiino[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 with MolForge

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Related Compounds

12-[[4-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;dihydrochloride
CID 68711236
3-[[4-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;dihydrochloride
CID 25100764
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
(E)-but-2-enedioic acid;(2R)-2-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-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 68715843
(3R)-3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 127027589
(E)-but-2-enedioic acid;(2R)-6-fluoro-2-[[4-(5,6,7,8-tetrahydrocinnolin-3-ylmethylamino)piperidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
CID 68713445
(10S)-10-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
CID 66839828
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
(2R)-2-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)piperidin-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 25103970
2-[[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 139502688
8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride
CID 68714793

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,7-dihydro-[1,4]oxathiino[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?
The IUPAC name of 2-[[4-(6,7-dihydro-[1,4]oxathiino[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 25030963) is 2-[[4-(6,7-dihydro-[1,4]oxathiino[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.
What is the SMILES notation for 2-[[4-(6,7-dihydro-[1,4]oxathiino[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?
The canonical SMILES for 2-[[4-(6,7-dihydro-[1,4]oxathiino[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 is O=c1ccc2ccc(F)c3c2n1C(CN1CCC(NCc2cc4c(nn2)OCCS4)CC1)C3.
What is the InChIKey of 2-[[4-(6,7-dihydro-[1,4]oxathiino[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?
The InChIKey is HLUAVMAVRIUCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c25-20-3-1-15-2-4-22(31)30-18(12-19(20)23(15)30)14-29-7-5-16(6-8-29)26-13-17-11-21-24(28-27-17)32-9-10-33-21/h1-4,11,16,18,26H,5-10,12-14H2.
What are the key properties of 2-[[4-(6,7-dihydro-[1,4]oxathiino[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?
2-[[4-(6,7-dihydro-[1,4]oxathiino[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 has a molecular weight of 467.57 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,7-dihydro-[1,4]oxathiino[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 is sourced from PubChem (CID 25030963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).