(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone

C32H30FN3O6 — CID 18467371

IUPAC(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(c2noc3cc(F)ccc23)CC1)N1c2ccccc2CCc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H26FN3O2.C4H4O4/c29-22-11-12-23-26(17-22)34-30-28(23)21-13-15-31(16-14-21)18-27(33)32-24-7-3-1-5-19(24)9-10-20-6-2-4-8-25(20)32;5-3(6)1-2-4(7)8/h1-8,11-12,17,21H,9-10,13-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQWGHMQIESOIWGH-WLHGVMLRSA-N
MW571.61 g/mol
LogP5.32
Rot. Bonds5

About (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone

(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 18467371) has the molecular formula C32H30FN3O6 and a molecular weight of 571.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
PubChem CID18467371
Molecular FormulaC32H30FN3O6
Molecular Weight571.61 g/mol
Exact Mass571.21
IUPAC Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(c2noc3cc(F)ccc23)CC1)N1c2ccccc2CCc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H26FN3O2.C4H4O4/c29-22-11-12-23-26(17-22)34-30-28(23)21-13-15-31(16-14-21)18-27(33)32-24-7-3-1-5-19(24)9-10-20-6-2-4-8-25(20)32;5-3(6)1-2-4(7)8/h1-8,11-12,17,21H,9-10,13-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQWGHMQIESOIWGH-WLHGVMLRSA-N
XLogP5.32
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone (CID 18467371) is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone is O=C(CN1CCC(c2noc3cc(F)ccc23)CC1)N1c2ccccc2CCc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is QWGHMQIESOIWGH-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H26FN3O2.C4H4O4/c29-22-11-12-23-26(17-22)34-30-28(23)21-13-15-31(16-14-21)18-27(33)32-24-7-3-1-5-19(24)9-10-20-6-2-4-8-25(20)32;5-3(6)1-2-4(7)8/h1-8,11-12,17,21H,9-10,13-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 571.61 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 18467371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).