(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one

C23H26ClNO3 — CID 15288849

IUPAC(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one
SMILESCCCCCC(C)(O)/C=C/C(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H26ClNO3/c1-3-4-7-13-23(2,27)14-12-22(26)25-16-17-8-5-6-9-20(17)28-21-11-10-18(24)15-19(21)25/h5-6,8-12,14-15,27H,3-4,7,13,16H2,1-2H3/b14-12+
InChIKeyARSZYEAXWVRELA-WYMLVPIESA-N
MW399.92 g/mol
LogP5.87
Rot. Bonds6

About (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one

(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one (PubChem CID 15288849) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one
PubChem CID15288849
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one
SMILESCCCCCC(C)(O)/C=C/C(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H26ClNO3/c1-3-4-7-13-23(2,27)14-12-22(26)25-16-17-8-5-6-9-20(17)28-21-11-10-18(24)15-19(21)25/h5-6,8-12,14-15,27H,3-4,7,13,16H2,1-2H3/b14-12+
InChIKeyARSZYEAXWVRELA-WYMLVPIESA-N
XLogP5.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one (CID 15288849) is (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one is CCCCCC(C)(O)/C=C/C(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one?
The InChIKey is ARSZYEAXWVRELA-WYMLVPIESA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-3-4-7-13-23(2,27)14-12-22(26)25-16-17-8-5-6-9-20(17)28-21-11-10-18(24)15-19(21)25/h5-6,8-12,14-15,27H,3-4,7,13,16H2,1-2H3/b14-12+.
What are the key properties of (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one?
(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one has a molecular weight of 399.92 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one is sourced from PubChem (CID 15288849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).