(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone

C20H22FN3O4 — CID 60501236

IUPAC(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22FN3O4/c21-17-8-6-16(7-9-17)20(25)23-11-3-10-22(12-13-23)14-15-28-19-5-2-1-4-18(19)24(26)27/h1-2,4-9H,3,10-15H2
InChIKeyHDBBFVVWNPGXCC-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.96
Rot. Bonds6

About (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 60501236) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID60501236
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22FN3O4/c21-17-8-6-16(7-9-17)20(25)23-11-3-10-22(12-13-23)14-15-28-19-5-2-1-4-18(19)24(26)27/h1-2,4-9H,3,10-15H2
InChIKeyHDBBFVVWNPGXCC-UHFFFAOYSA-N
XLogP2.96
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
CID 87017671
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55973500
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 33323564
[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 112814782
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone
CID 47061595

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone (CID 60501236) is (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(CCOc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HDBBFVVWNPGXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-17-8-6-16(7-9-17)20(25)23-11-3-10-22(12-13-23)14-15-28-19-5-2-1-4-18(19)24(26)27/h1-2,4-9H,3,10-15H2.
What are the key properties of (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 387.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 60501236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).