(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate

C20H21FN2O4 — CID 23797040

IUPAC(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21FN2O4/c21-17-8-5-15(6-9-17)14-27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14H2
InChIKeyRKVRBPHICLQUDC-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.47
Rot. Bonds5

About (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate

(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 23797040) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID23797040
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21FN2O4/c21-17-8-5-15(6-9-17)14-27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14H2
InChIKeyRKVRBPHICLQUDC-UHFFFAOYSA-N
XLogP4.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.47
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-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
N'-[2-(4-fluorophenyl)acetyl]-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 26656905
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
CID 18122238

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate (CID 23797040) is (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate is O=C(OCc1ccc(F)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is RKVRBPHICLQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c21-17-8-5-15(6-9-17)14-27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,14H2.
What are the key properties of (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 372.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 23797040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).