(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one

C19H27N3O5 — CID 24844787

IUPAC(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one
SMILESCCN(CC)CCN1C(=O)CCCc2ncccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23N3O.C4H4O4/c1-3-17(4-2)11-12-18-14-8-6-10-16-13(14)7-5-9-15(18)19;5-3(6)1-2-4(7)8/h6,8,10H,3-5,7,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQVHINOZURQSJCA-WLHGVMLRSA-N
MW377.44 g/mol
LogP1.80
Rot. Bonds7

About (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one

(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one (PubChem CID 24844787) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one
PubChem CID24844787
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one
SMILESCCN(CC)CCN1C(=O)CCCc2ncccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23N3O.C4H4O4/c1-3-17(4-2)11-12-18-14-8-6-10-16-13(14)7-5-9-15(18)19;5-3(6)1-2-4(7)8/h6,8,10H,3-5,7,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQVHINOZURQSJCA-WLHGVMLRSA-N
XLogP1.80
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one?
The IUPAC name of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one (CID 24844787) is (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one?
The canonical SMILES for (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one is CCN(CC)CCN1C(=O)CCCc2ncccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one?
The InChIKey is QVHINOZURQSJCA-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H23N3O.C4H4O4/c1-3-17(4-2)11-12-18-14-8-6-10-16-13(14)7-5-9-15(18)19;5-3(6)1-2-4(7)8/h6,8,10H,3-5,7,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one?
(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one has a molecular weight of 377.44 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 24844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).