(2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone

C21H23FN4O4 — CID 2889326

IUPAC(2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C21H23FN4O4/c22-18-4-2-1-3-17(18)21(27)25-9-7-23(8-10-25)16-5-6-19(26(28)29)20(15-16)24-11-13-30-14-12-24/h1-6,15H,7-14H2
InChIKeyDWOGPMWWIZTYQB-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.53
Rot. Bonds4

About (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone

(2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2889326) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2889326
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name(2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C21H23FN4O4/c22-18-4-2-1-3-17(18)21(27)25-9-7-23(8-10-25)16-5-6-19(26(28)29)20(15-16)24-11-13-30-14-12-24/h1-6,15H,7-14H2
InChIKeyDWOGPMWWIZTYQB-UHFFFAOYSA-N
XLogP2.53
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone (CID 2889326) is (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is DWOGPMWWIZTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c22-18-4-2-1-3-17(18)21(27)25-9-7-23(8-10-25)16-5-6-19(26(28)29)20(15-16)24-11-13-30-14-12-24/h1-6,15H,7-14H2.
What are the key properties of (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 414.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2889326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).