(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one

C23H21FO2 — CID 135034926

IUPAC(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one
SMILESCc1ccccc1/C=C1\CO[C@@]2(C)C=CC(=O)C[C@H]2c2cc(F)ccc21
InChIInChI=1S/C23H21FO2/c1-15-5-3-4-6-16(15)11-17-14-26-23(2)10-9-19(25)13-22(23)21-12-18(24)7-8-20(17)21/h3-12,22H,13-14H2,1-2H3/b17-11+/t22-,23-/m0/s1
InChIKeyHZIJTECCFFEZQI-FCTQCRKPSA-N
MW348.42 g/mol
LogP5.08
Rot. Bonds1

About (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one

(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one (PubChem CID 135034926) has the molecular formula C23H21FO2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one.

Molecular Properties

Compound Name(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one
PubChem CID135034926
Molecular FormulaC23H21FO2
Molecular Weight348.42 g/mol
Exact Mass348.15
IUPAC Name(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one
SMILESCc1ccccc1/C=C1\CO[C@@]2(C)C=CC(=O)C[C@H]2c2cc(F)ccc21
InChIInChI=1S/C23H21FO2/c1-15-5-3-4-6-16(15)11-17-14-26-23(2)10-9-19(25)13-22(23)21-12-18(24)7-8-20(17)21/h3-12,22H,13-14H2,1-2H3/b17-11+/t22-,23-/m0/s1
InChIKeyHZIJTECCFFEZQI-FCTQCRKPSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(4aS,7Z,11bS)-4a-methyl-7-[(2-methylphenyl)methylidene]-10-(trifluoromethyl)-1,11b-dihydrobenzo[d][1]benzoxepin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one?
The IUPAC name of (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one (CID 135034926) is (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one.
What is the SMILES notation for (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one?
The canonical SMILES for (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one is Cc1ccccc1/C=C1\CO[C@@]2(C)C=CC(=O)C[C@H]2c2cc(F)ccc21.
What is the InChIKey of (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one?
The InChIKey is HZIJTECCFFEZQI-FCTQCRKPSA-N. The full InChI is InChI=1S/C23H21FO2/c1-15-5-3-4-6-16(15)11-17-14-26-23(2)10-9-19(25)13-22(23)21-12-18(24)7-8-20(17)21/h3-12,22H,13-14H2,1-2H3/b17-11+/t22-,23-/m0/s1.
What are the key properties of (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one?
(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one has a molecular weight of 348.42 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one is sourced from PubChem (CID 135034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).