7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid

C16H26N2O4 — CID 6508377

IUPAC7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid
SMILESC1CCN=C(N2CCCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H22N2.C4H4O4/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12;5-3(6)1-2-4(7)8/h1-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIHZSIVPSGWIGFH-WLHGVMLRSA-N
MW310.39 g/mol
LogP2.55
Rot. Bonds2

About 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid

7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid (PubChem CID 6508377) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid
PubChem CID6508377
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid
SMILESC1CCN=C(N2CCCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H22N2.C4H4O4/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12;5-3(6)1-2-4(7)8/h1-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIHZSIVPSGWIGFH-WLHGVMLRSA-N
XLogP2.55
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine;prop-2-enoic acid
CID 161643540
2,4-Hexadienoic acid, (2E,4E)-, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)
CID 6454730
7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(Z)-but-2-enedioic acid
CID 5355645
(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 172862363
(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid
CID 155288057

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid?
The IUPAC name of 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid (CID 6508377) is 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid.
What is the SMILES notation for 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid?
The canonical SMILES for 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid is C1CCN=C(N2CCCCCC2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid?
The InChIKey is IHZSIVPSGWIGFH-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H22N2.C4H4O4/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12;5-3(6)1-2-4(7)8/h1-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid?
7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid has a molecular weight of 310.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6508377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).