[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone

C24H25FN2O3 — CID 30898695

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
SMILESO=C(c1occc1COc1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O3/c25-21-9-7-19(8-10-21)17-26-12-4-13-27(15-14-26)24(28)23-20(11-16-29-23)18-30-22-5-2-1-3-6-22/h1-3,5-11,16H,4,12-15,17-18H2
InChIKeySHGBYAQNEUBAHX-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.35
Rot. Bonds6

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone (PubChem CID 30898695) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
PubChem CID30898695
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
SMILESO=C(c1occc1COc1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O3/c25-21-9-7-19(8-10-21)17-26-12-4-13-27(15-14-26)24(28)23-20(11-16-29-23)18-30-22-5-2-1-3-6-22/h1-3,5-11,16H,4,12-15,17-18H2
InChIKeySHGBYAQNEUBAHX-UHFFFAOYSA-N
XLogP4.35
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone with MolForge

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Related Compounds

[4-(2-hydroxypropyl)piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 56779877
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800
[3-(phenoxymethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 30832889
(4-hydroxypiperidin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 110883944
(4-methylsulfonylpiperazin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 51305572
N-[(4-fluorophenyl)methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46697697
1-[3-(phenoxymethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 29439907
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 56555280
[3-(phenoxymethyl)furan-2-yl]-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30712110
4-[3-(phenoxymethyl)furan-2-carbonyl]piperazin-2-one
CID 35795456
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292568

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone (CID 30898695) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone is O=C(c1occc1COc1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
The InChIKey is SHGBYAQNEUBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c25-21-9-7-19(8-10-21)17-26-12-4-13-27(15-14-26)24(28)23-20(11-16-29-23)18-30-22-5-2-1-3-6-22/h1-3,5-11,16H,4,12-15,17-18H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone has a molecular weight of 408.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 30898695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).