1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane

C21H27FN2O2 — CID 74247790

IUPAC1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3ccc(C4CCCCO4)o3)CC2)cc1
InChIInChI=1S/C21H27FN2O2/c22-17-5-7-18(8-6-17)24-12-3-11-23(13-14-24)16-19-9-10-21(26-19)20-4-1-2-15-25-20/h5-10,20H,1-4,11-16H2
InChIKeyRHRZVERIJCNUNI-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.37
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane

1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane (PubChem CID 74247790) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane
PubChem CID74247790
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3ccc(C4CCCCO4)o3)CC2)cc1
InChIInChI=1S/C21H27FN2O2/c22-17-5-7-18(8-6-17)24-12-3-11-23(13-14-24)16-19-9-10-21(26-19)20-4-1-2-15-25-20/h5-10,20H,1-4,11-16H2
InChIKeyRHRZVERIJCNUNI-UHFFFAOYSA-N
XLogP4.37
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 163306536
4-(hydroxymethyl)-1-[[5-[(2S)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-ol
CID 95203862
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
[4-[[5-(oxan-2-yl)furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77094411
1-[(3-methyl-2-pyridinyl)methyl]-4-[[5-(oxan-2-yl)furan-2-yl]methyl]piperazine
CID 56900525
4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95134772
1'-[[5-(oxan-2-yl)furan-2-yl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 131951371
1-(4-fluorophenyl)-4-[1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 45167770
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
5-[[5-(oxan-2-yl)furan-2-yl]methyl]-3-pentan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 45219508
2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 86879117
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane (CID 74247790) is 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane is Fc1ccc(N2CCCN(Cc3ccc(C4CCCCO4)o3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane?
The InChIKey is RHRZVERIJCNUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c22-17-5-7-18(8-6-17)24-12-3-11-23(13-14-24)16-19-9-10-21(26-19)20-4-1-2-15-25-20/h5-10,20H,1-4,11-16H2.
What are the key properties of 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane?
1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane has a molecular weight of 358.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-(oxan-2-yl)furan-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 74247790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).