[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C20H23ClN2O3 — CID 95749744

IUPAC[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C20H23ClN2O3/c1-2-9-22-10-4-11-23(13-12-22)20(24)19-8-7-18(26-19)15-25-17-6-3-5-16(21)14-17/h2-3,5-8,14H,1,4,9-13,15H2
InChIKeyFNJQAUASYWLOKW-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.85
Rot. Bonds6

About [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749744) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749744
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C20H23ClN2O3/c1-2-9-22-10-4-11-23(13-12-22)20(24)19-8-7-18(26-19)15-25-17-6-3-5-16(21)14-17/h2-3,5-8,14H,1,4,9-13,15H2
InChIKeyFNJQAUASYWLOKW-UHFFFAOYSA-N
XLogP3.85
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749746
1-[4-[[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19323623
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19323614
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 19579214
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749755
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 98185050

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749744) is [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1.
What is the InChIKey of [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FNJQAUASYWLOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-2-9-22-10-4-11-23(13-12-22)20(24)19-8-7-18(26-19)15-25-17-6-3-5-16(21)14-17/h2-3,5-8,14H,1,4,9-13,15H2.
What are the key properties of [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 374.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).