(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one

C15H13BrN2O2 — CID 134024255

IUPAC(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESCn1cc(/C=C2/CCOc3cc(Br)ccc3C2=O)cn1
InChIInChI=1S/C15H13BrN2O2/c1-18-9-10(8-17-18)6-11-4-5-20-14-7-12(16)2-3-13(14)15(11)19/h2-3,6-9H,4-5H2,1H3/b11-6-
InChIKeyPYBUKEAPTFIENV-WDZFZDKYSA-N
MW333.19 g/mol
LogP3.23
Rot. Bonds1

About (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one

(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 134024255) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
PubChem CID134024255
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESCn1cc(/C=C2/CCOc3cc(Br)ccc3C2=O)cn1
InChIInChI=1S/C15H13BrN2O2/c1-18-9-10(8-17-18)6-11-4-5-20-14-7-12(16)2-3-13(14)15(11)19/h2-3,6-9H,4-5H2,1H3/b11-6-
InChIKeyPYBUKEAPTFIENV-WDZFZDKYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
CID 31316325
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 82249490
(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 51083773
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
CID 75407019
6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one
CID 71978839
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one
CID 95907165
(2Z,6Z)-4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
CID 97359737
4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
CID 102594123
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
CID 2128330
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934

Frequently Asked Questions

What is the IUPAC name of (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (CID 134024255) is (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is Cn1cc(/C=C2/CCOc3cc(Br)ccc3C2=O)cn1.
What is the InChIKey of (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is PYBUKEAPTFIENV-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-18-9-10(8-17-18)6-11-4-5-20-14-7-12(16)2-3-13(14)15(11)19/h2-3,6-9H,4-5H2,1H3/b11-6-.
What are the key properties of (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 333.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 134024255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).