11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine

C22H20FNO — CID 134156514

IUPAC11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCOc1ccc(CN2c3ccccc3CCc3ccccc32)cc1F
InChIInChI=1S/C22H20FNO/c1-25-22-13-10-16(14-19(22)23)15-24-20-8-4-2-6-17(20)11-12-18-7-3-5-9-21(18)24/h2-10,13-14H,11-12,15H2,1H3
InChIKeyZZFSHTTUYZUNFE-UHFFFAOYSA-N
MW333.41 g/mol
LogP5.27
Rot. Bonds3

About 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine

11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 134156514) has the molecular formula C22H20FNO and a molecular weight of 333.41 g/mol. Its IUPAC name is 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID134156514
Molecular FormulaC22H20FNO
Molecular Weight333.41 g/mol
Exact Mass333.15
IUPAC Name11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCOc1ccc(CN2c3ccccc3CCc3ccccc32)cc1F
InChIInChI=1S/C22H20FNO/c1-25-22-13-10-16(14-19(22)23)15-24-20-8-4-2-6-17(20)11-12-18-7-3-5-9-21(18)24/h2-10,13-14H,11-12,15H2,1H3
InChIKeyZZFSHTTUYZUNFE-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine (CID 134156514) is 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine is COc1ccc(CN2c3ccccc3CCc3ccccc32)cc1F.
What is the InChIKey of 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is ZZFSHTTUYZUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO/c1-25-22-13-10-16(14-19(22)23)15-24-20-8-4-2-6-17(20)11-12-18-7-3-5-9-21(18)24/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 333.41 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-fluoro-4-methoxyphenyl)methyl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 134156514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).