1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol

C16H25FN2O — CID 110932473

IUPAC1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN2O/c1-16(2,20)13-19-9-3-8-18(10-11-19)12-14-4-6-15(17)7-5-14/h4-7,20H,3,8-13H2,1-2H3
InChIKeyPWPRJVWDVDATKU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.10
Rot. Bonds4

About 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol (PubChem CID 110932473) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
PubChem CID110932473
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H25FN2O/c1-16(2,20)13-19-9-3-8-18(10-11-19)12-14-4-6-15(17)7-5-14/h4-7,20H,3,8-13H2,1-2H3
InChIKeyPWPRJVWDVDATKU-UHFFFAOYSA-N
XLogP2.10
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769
1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
CID 168949910
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
CID 82323016
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63343811
1-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 134595629
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342536

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol (CID 110932473) is 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
The InChIKey is PWPRJVWDVDATKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-16(2,20)13-19-9-3-8-18(10-11-19)12-14-4-6-15(17)7-5-14/h4-7,20H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol has a molecular weight of 280.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 110932473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).