(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

C27H29FN6O7S — CID 68715843

IUPAC(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
SMILESO=C(O)/C=C/C(=O)O.O=c1ccc2ncc(F)c3c2n1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)CS3
InChIInChI=1S/C23H25FN6O3S.C4H4O4/c24-17-11-26-18-1-2-20(31)30-16(13-34-22(17)21(18)30)12-29-5-3-14(4-6-29)25-10-15-9-19-23(28-27-15)33-8-7-32-19;5-3(6)1-2-4(7)8/h1-2,9,11,14,16,25H,3-8,10,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1
InChIKeyAUTNHUGQSVXXKE-RWKFXIDCSA-N
MW600.63 g/mol
LogP1.71
Rot. Bonds7

About (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

(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 (PubChem CID 68715843) has the molecular formula C27H29FN6O7S and a molecular weight of 600.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68715843
Molecular FormulaC27H29FN6O7S
Molecular Weight600.63 g/mol
Exact Mass600.18
IUPAC Name(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
SMILESO=C(O)/C=C/C(=O)O.O=c1ccc2ncc(F)c3c2n1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)CS3
InChIInChI=1S/C23H25FN6O3S.C4H4O4/c24-17-11-26-18-1-2-20(31)30-16(13-34-22(17)21(18)30)12-29-5-3-14(4-6-29)25-10-15-9-19-23(28-27-15)33-8-7-32-19;5-3(6)1-2-4(7)8/h1-2,9,11,14,16,25H,3-8,10,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1
InChIKeyAUTNHUGQSVXXKE-RWKFXIDCSA-N
XLogP1.71
TPSA169.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one
CID 25032631
(2R)-2-[(4-aminopiperidin-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 68713463
(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
(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
ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate
CID 25102874
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
(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872164
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
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
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid
CID 86635325
(E)-but-2-enedioic acid;1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one
CID 68994859

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)/C=C/C(=O)O.O=c1ccc2ncc(F)c3c2n1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)CS3.
What is the InChIKey of (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?
The InChIKey is AUTNHUGQSVXXKE-RWKFXIDCSA-N. The full InChI is InChI=1S/C23H25FN6O3S.C4H4O4/c24-17-11-26-18-1-2-20(31)30-16(13-34-22(17)21(18)30)12-29-5-3-14(4-6-29)25-10-15-9-19-23(28-27-15)33-8-7-32-19;5-3(6)1-2-4(7)8/h1-2,9,11,14,16,25H,3-8,10,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 600.63 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68715843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).