5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine

C22H25F2N3 — CID 66964749

IUPAC5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine
SMILESCN1CCN(c2ccc3c(c2)CN(C)CC=C3c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H25F2N3/c1-25-9-11-27(12-10-25)18-4-6-19-16(13-18)15-26(2)8-7-20(19)21-5-3-17(23)14-22(21)24/h3-7,13-14H,8-12,15H2,1-2H3
InChIKeySFZDSTFFEIULAH-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.59
Rot. Bonds2

About 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine

5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine (PubChem CID 66964749) has the molecular formula C22H25F2N3 and a molecular weight of 369.46 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine
PubChem CID66964749
Molecular FormulaC22H25F2N3
Molecular Weight369.46 g/mol
Exact Mass369.20
IUPAC Name5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine
SMILESCN1CCN(c2ccc3c(c2)CN(C)CC=C3c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H25F2N3/c1-25-9-11-27(12-10-25)18-4-6-19-16(13-18)15-26(2)8-7-20(19)21-5-3-17(23)14-22(21)24/h3-7,13-14H,8-12,15H2,1-2H3
InChIKeySFZDSTFFEIULAH-UHFFFAOYSA-N
XLogP3.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
CID 66964603
8-bromo-5-(4-fluorophenyl)-2-methyl-1,3-dihydro-2-benzazepine
CID 66965181
ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 143655183
2-methyl-5-pyrrolidin-1-yl-1,3-dihydroisoindole
CID 168515104
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
bis[2-(2,4-difluorophenyl)-4-piperidin-1-ylphenyl]methanone
CID 54039561
4-(2,4-difluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 91635911
2-methyl-5-(4-methylphenyl)-1,3-dihydro-2-benzazepin-8-ol
CID 125480983
1-(3,5-difluoro-4-methylphenyl)-4-methylpiperazine;ethane
CID 177032628
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
1-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]ethanone;1-(4-fluoro-2-hydroxyphenyl)ethanone;1-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 157099356

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine?
The IUPAC name of 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine (CID 66964749) is 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine is CN1CCN(c2ccc3c(c2)CN(C)CC=C3c2ccc(F)cc2F)CC1.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine?
The InChIKey is SFZDSTFFEIULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3/c1-25-9-11-27(12-10-25)18-4-6-19-16(13-18)15-26(2)8-7-20(19)21-5-3-17(23)14-22(21)24/h3-7,13-14H,8-12,15H2,1-2H3.
What are the key properties of 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine?
5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine has a molecular weight of 369.46 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 66964749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).