(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate

C19H27ClN2O6 — CID 20840143

IUPAC(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate
SMILESCN1CCN(C2CCCOc3cc(Cl)ccc32)CC1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H21ClN2O.C4H4O4.H2O/c1-17-6-8-18(9-7-17)14-3-2-10-19-15-11-12(16)4-5-13(14)15;5-3(6)1-2-4(7)8;/h4-5,11,14H,2-3,6-10H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyORSJVVBTMDJTKY-FJOGWHKWSA-N
MW414.89 g/mol
LogP1.69
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate

(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate (PubChem CID 20840143) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate
PubChem CID20840143
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC Name(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate
SMILESCN1CCN(C2CCCOc3cc(Cl)ccc32)CC1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H21ClN2O.C4H4O4.H2O/c1-17-6-8-18(9-7-17)14-3-2-10-19-15-11-12(16)4-5-13(14)15;5-3(6)1-2-4(7)8;/h4-5,11,14H,2-3,6-10H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyORSJVVBTMDJTKY-FJOGWHKWSA-N
XLogP1.69
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.69
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 (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate (CID 20840143) is (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate is CN1CCN(C2CCCOc3cc(Cl)ccc32)CC1.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate?
The InChIKey is ORSJVVBTMDJTKY-FJOGWHKWSA-N. The full InChI is InChI=1S/C15H21ClN2O.C4H4O4.H2O/c1-17-6-8-18(9-7-17)14-3-2-10-19-15-11-12(16)4-5-13(14)15;5-3(6)1-2-4(7)8;/h4-5,11,14H,2-3,6-10H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate?
(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate has a molecular weight of 414.89 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate is sourced from PubChem (CID 20840143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).