(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

C30H34FN5O6 — CID 68713445

About (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

(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 (PubChem CID 68713445) has the molecular formula C30H34FN5O6 and a molecular weight of 579.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 68713445
• Molecular Formula: C30H34FN5O6
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.25
• IUPAC Name: (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
• SMILES: O=C(O)/C=C/C(=O)O.O=c1ccc2ccc(F)c3c2n1[C@H](CN1CCC(NCc2cc4c(nn2)CCCC4)CC1)CO3
• InChI: InChI=1S/C26H30FN5O2.C4H4O4/c27-22-7-5-17-6-8-24(33)32-21(16-34-26(22)25(17)32)15-31-11-9-19(10-12-31)28-14-20-13-18-3-1-2-4-23(18)30-29-20;5-3(6)1-2-4(7)8/h5-8,13,19,21,28H,1-4,9-12,14-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-;/m1./s1
• InChIKey: HZJKZCJUURMPHJ-CMABEYDLSA-N
• XLogP: 2.71
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)/C=C/C(=O)O.O=c1ccc2ccc(F)c3c2n1[C@H](CN1CCC(NCc2cc4c(nn2)CCCC4)CC1)CO3.

What is the InChIKey of (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?

The InChIKey is HZJKZCJUURMPHJ-CMABEYDLSA-N. The full InChI is InChI=1S/C26H30FN5O2.C4H4O4/c27-22-7-5-17-6-8-24(33)32-21(16-34-26(22)25(17)32)15-31-11-9-19(10-12-31)28-14-20-13-18-3-1-2-4-23(18)30-29-20;5-3(6)1-2-4(7)8/h5-8,13,19,21,28H,1-4,9-12,14-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-;/m1./s1.

What are the key properties of (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?

(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 has a molecular weight of 579.63 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 68713445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).