1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane

C17H26FN3 — CID 142524325

IUPAC1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane
SMILESC[C@H]1CNCC1CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3/c1-14-11-19-12-15(14)13-20-7-2-8-21(10-9-20)17-5-3-16(18)4-6-17/h3-6,14-15,19H,2,7-13H2,1H3/t14-,15?/m0/s1
InChIKeyGLDXJDRMTUCQIN-MLCCFXAWSA-N
MW291.41 g/mol
LogP2.19
Rot. Bonds3

About 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane

1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane (PubChem CID 142524325) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane
PubChem CID142524325
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane
SMILESC[C@H]1CNCC1CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3/c1-14-11-19-12-15(14)13-20-7-2-8-21(10-9-20)17-5-3-16(18)4-6-17/h3-6,14-15,19H,2,7-13H2,1H3/t14-,15?/m0/s1
InChIKeyGLDXJDRMTUCQIN-MLCCFXAWSA-N
XLogP2.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylpyrrolidin-3-yl)methyl]azepane
CID 63715689
1-(3-methoxyphenyl)-4-[(4-methylpyrrolidin-3-yl)methyl]piperazine
CID 63715014
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-(2,3-dimethylphenyl)-4-[(4-methylpyrrolidin-3-yl)methyl]piperazine
CID 63715523
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]oxolan-3-amine
CID 66236106
1-[(4-methylpyrrolidin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 63714384
1-[[4-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine
CID 42863556
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736
1-[(4-methylpyrrolidin-3-yl)methyl]-4-propan-2-ylpiperazine
CID 63714372
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole
CID 123198351

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane (CID 142524325) is 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane is C[C@H]1CNCC1CN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane?
The InChIKey is GLDXJDRMTUCQIN-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H26FN3/c1-14-11-19-12-15(14)13-20-7-2-8-21(10-9-20)17-5-3-16(18)4-6-17/h3-6,14-15,19H,2,7-13H2,1H3/t14-,15?/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane?
1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane has a molecular weight of 291.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 142524325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).