[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C20H22FN3O4 — CID 133350754

IUPAC[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCCOc1cc(N2CCCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22FN3O4/c1-2-28-19-14-15(8-9-18(19)24(26)27)22-10-5-11-23(13-12-22)20(25)16-6-3-4-7-17(16)21/h3-4,6-9,14H,2,5,10-13H2,1H3
InChIKeyJFXKEJUPNARAFR-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.49
Rot. Bonds5

About [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 133350754) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID133350754
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCCOc1cc(N2CCCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22FN3O4/c1-2-28-19-14-15(8-9-18(19)24(26)27)22-10-5-11-23(13-12-22)20(25)16-6-3-4-7-17(16)21/h3-4,6-9,14H,2,5,10-13H2,1H3
InChIKeyJFXKEJUPNARAFR-UHFFFAOYSA-N
XLogP3.49
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 133350750
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78851286
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2943682
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360093
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 133350754) is [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is CCOc1cc(N2CCCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is JFXKEJUPNARAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-2-28-19-14-15(8-9-18(19)24(26)27)22-10-5-11-23(13-12-22)20(25)16-6-3-4-7-17(16)21/h3-4,6-9,14H,2,5,10-13H2,1H3.
What are the key properties of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 387.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 133350754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).