1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane

C18H21FN2 — CID 64944476

IUPAC1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane
SMILESCc1ccc(N2CCCNC(c3ccccc3)C2)cc1F
InChIInChI=1S/C18H21FN2/c1-14-8-9-16(12-17(14)19)21-11-5-10-20-18(13-21)15-6-3-2-4-7-15/h2-4,6-9,12,18,20H,5,10-11,13H2,1H3
InChIKeyZLOOPPSOFJUHIS-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.68
Rot. Bonds2

About 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane

1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane (PubChem CID 64944476) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane
PubChem CID64944476
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane
SMILESCc1ccc(N2CCCNC(c3ccccc3)C2)cc1F
InChIInChI=1S/C18H21FN2/c1-14-8-9-16(12-17(14)19)21-11-5-10-20-18(13-21)15-6-3-2-4-7-15/h2-4,6-9,12,18,20H,5,10-11,13H2,1H3
InChIKeyZLOOPPSOFJUHIS-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Desipramine
CID 2995
Desipramine Hydrochloride
CID 65327
N,N'-Di-o-tolylethylenediamine
CID 66759
LY-165163
CID 121930
Phenbenzamine
CID 13751
4,4'-Methylenebis(N-methylaniline)
CID 15735
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
CID 70865
Didesmethylimipramine
CID 159642
Metapramine
CID 65700
Despropionyl meta-fluorofentanyl
CID 23741730
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890
2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 2771762

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane (CID 64944476) is 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane is Cc1ccc(N2CCCNC(c3ccccc3)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane?
The InChIKey is ZLOOPPSOFJUHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2/c1-14-8-9-16(12-17(14)19)21-11-5-10-20-18(13-21)15-6-3-2-4-7-15/h2-4,6-9,12,18,20H,5,10-11,13H2,1H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane?
1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane has a molecular weight of 284.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).