[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C19H21FN2O3 — CID 78862101

IUPAC[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)o1
InChIInChI=1S/C19H21FN2O3/c1-2-14-8-9-17(25-14)19(24)22-11-5-10-21(12-13-22)18(23)15-6-3-4-7-16(15)20/h3-4,6-9H,2,5,10-13H2,1H3
InChIKeyRXDXKMOOBJSPQZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.97
Rot. Bonds3

About [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 78862101) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID78862101
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)o1
InChIInChI=1S/C19H21FN2O3/c1-2-14-8-9-17(25-14)19(24)22-11-5-10-21(12-13-22)18(23)15-6-3-4-7-16(15)20/h3-4,6-9H,2,5,10-13H2,1H3
InChIKeyRXDXKMOOBJSPQZ-UHFFFAOYSA-N
XLogP2.97
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
1-(5-ethylfuran-2-carbonyl)piperidin-4-one
CID 79095458
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
CID 78850069
(5-ethylfuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43427788
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
(5-ethylfuran-2-yl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95350387

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 78862101) is [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is CCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)o1.
What is the InChIKey of [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is RXDXKMOOBJSPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-2-14-8-9-17(25-14)19(24)22-11-5-10-21(12-13-22)18(23)15-6-3-4-7-16(15)20/h3-4,6-9H,2,5,10-13H2,1H3.
What are the key properties of [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 78862101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).