1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

C18H20F2N2 — CID 87015648

IUPAC1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H20F2N2/c19-16-4-2-15(3-5-16)14-21-10-1-11-22(13-12-21)18-8-6-17(20)7-9-18/h2-9H,1,10-14H2
InChIKeyYXTMSXHNLSCWAK-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 87015648) has the molecular formula C18H20F2N2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID87015648
Molecular FormulaC18H20F2N2
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H20F2N2/c19-16-4-2-15(3-5-16)14-21-10-1-11-22(13-12-21)18-8-6-17(20)7-9-18/h2-9H,1,10-14H2
InChIKeyYXTMSXHNLSCWAK-UHFFFAOYSA-N
XLogP3.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
CID 77092564
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
1-(4-bromo-3-fluorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 174687626
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 56897686
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane (CID 87015648) is 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane is Fc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is YXTMSXHNLSCWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2/c19-16-4-2-15(3-5-16)14-21-10-1-11-22(13-12-21)18-8-6-17(20)7-9-18/h2-9H,1,10-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 302.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 87015648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).