(E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine

C21H21ClN4O5 — CID 6443209

IUPAC(E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17ClN4O.C4H4O4/c1-21-7-9-22(10-8-21)16-13-3-2-6-19-17(13)23-15-5-4-12(18)11-14(15)20-16;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySIEDMRDHKJJFRF-WLHGVMLRSA-N
MW444.88 g/mol
LogP2.88
Rot. Bonds2

About (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine

(E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine (PubChem CID 6443209) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
PubChem CID6443209
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name(E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17ClN4O.C4H4O4/c1-21-7-9-22(10-8-21)16-13-3-2-6-19-17(13)23-15-5-4-12(18)11-14(15)20-16;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySIEDMRDHKJJFRF-WLHGVMLRSA-N
XLogP2.88
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
The IUPAC name of (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine (CID 6443209) is (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
The canonical SMILES for (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine is CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
The InChIKey is SIEDMRDHKJJFRF-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H17ClN4O.C4H4O4/c1-21-7-9-22(10-8-21)16-13-3-2-6-19-17(13)23-15-5-4-12(18)11-14(15)20-16;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
(E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine has a molecular weight of 444.88 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;8-chloro-5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 6443209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).