(E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C23H25ClN2O5 — CID 66982831

IUPAC(E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESClc1cccc(CN2CCOc3cc4c(cc32)CCNCC4)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21ClN2O.C4H4O4/c20-17-3-1-2-14(10-17)13-22-8-9-23-19-12-16-5-7-21-6-4-15(16)11-18(19)22;5-3(6)1-2-4(7)8/h1-3,10-12,21H,4-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDIRLFFSYDJMNFU-WLHGVMLRSA-N
MW444.92 g/mol
LogP3.14
Rot. Bonds4

About (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

(E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 66982831) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID66982831
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name(E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESClc1cccc(CN2CCOc3cc4c(cc32)CCNCC4)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21ClN2O.C4H4O4/c20-17-3-1-2-14(10-17)13-22-8-9-23-19-12-16-5-7-21-6-4-15(16)11-18(19)22;5-3(6)1-2-4(7)8/h1-3,10-12,21H,4-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDIRLFFSYDJMNFU-WLHGVMLRSA-N
XLogP3.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.14
H-Bond Donors ≤ 53
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;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 66982831) is (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Clc1cccc(CN2CCOc3cc4c(cc32)CCNCC4)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is DIRLFFSYDJMNFU-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H21ClN2O.C4H4O4/c20-17-3-1-2-14(10-17)13-22-8-9-23-19-12-16-5-7-21-6-4-15(16)11-18(19)22;5-3(6)1-2-4(7)8/h1-3,10-12,21H,4-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 444.92 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[(3-chlorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 66982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).