(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

C27H30FN5O7 — CID 68994859

About (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

(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 (PubChem CID 68994859) has the molecular formula C27H30FN5O7 and a molecular weight of 555.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 68994859
• Molecular Formula: C27H30FN5O7
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: (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
• SMILES: O=C(O)/C=C/C(=O)O.O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cnc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C23H26FN5O3.C4H4O4/c24-17-1-2-19-20(12-17)29(22(30)15-26-19)8-7-28-5-3-18(4-6-28)25-13-16-11-21-23(27-14-16)32-10-9-31-21;5-3(6)1-2-4(7)8/h1-2,11-12,14-15,18,25H,3-10,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: DAWVEZZNJBAKBS-WLHGVMLRSA-N
• XLogP: 1.67
• TPSA: 156.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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;1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)/C=C/C(=O)O.O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cnc3c(c2)OCCO3)CC1.

What is the InChIKey of (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?

The InChIKey is DAWVEZZNJBAKBS-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H26FN5O3.C4H4O4/c24-17-1-2-19-20(12-17)29(22(30)15-26-19)8-7-28-5-3-18(4-6-28)25-13-16-11-21-23(27-14-16)32-10-9-31-21;5-3(6)1-2-4(7)8/h1-2,11-12,14-15,18,25H,3-10,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (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?

(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 has a molecular weight of 555.56 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 68994859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).