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

C25H30Cl2FN5O2S — CID 68711236

IUPAC12-[[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
SMILESCl.Cl.O=c1ccc2ccc(F)c3c2n1C(CN1CCC(NCc2cc4c(nn2)OCCS4)CC1)CC3
InChIInChI=1S/C25H28FN5O2S.2ClH/c26-21-5-1-16-2-6-23(32)31-19(3-4-20(21)24(16)31)15-30-9-7-17(8-10-30)27-14-18-13-22-25(29-28-18)33-11-12-34-22;;/h1-2,5-6,13,17,19,27H,3-4,7-12,14-15H2;2*1H
InChIKeyBJJPWOGPBOWBTB-UHFFFAOYSA-N
MW554.52 g/mol
LogP4.00
Rot. Bonds5

About 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

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 (PubChem CID 68711236) has the molecular formula C25H30Cl2FN5O2S and a molecular weight of 554.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[[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
PubChem CID68711236
Molecular FormulaC25H30Cl2FN5O2S
Molecular Weight554.52 g/mol
Exact Mass553.15
IUPAC Name12-[[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
SMILESCl.Cl.O=c1ccc2ccc(F)c3c2n1C(CN1CCC(NCc2cc4c(nn2)OCCS4)CC1)CC3
InChIInChI=1S/C25H28FN5O2S.2ClH/c26-21-5-1-16-2-6-23(32)31-19(3-4-20(21)24(16)31)15-30-9-7-17(8-10-30)27-14-18-13-22-25(29-28-18)33-11-12-34-22;;/h1-2,5-6,13,17,19,27H,3-4,7-12,14-15H2;2*1H
InChIKeyBJJPWOGPBOWBTB-UHFFFAOYSA-N
XLogP4.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(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
(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
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
(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
1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one
CID 25032262
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.O=c1ccc2ccc(F)c3c2n1C(CN1CCC(NCc2cc4c(nn2)OCCS4)CC1)CC3.
What is the InChIKey of 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?
The InChIKey is BJJPWOGPBOWBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S.2ClH/c26-21-5-1-16-2-6-23(32)31-19(3-4-20(21)24(16)31)15-30-9-7-17(8-10-30)27-14-18-13-22-25(29-28-18)33-11-12-34-22;;/h1-2,5-6,13,17,19,27H,3-4,7-12,14-15H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 554.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68711236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).