2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione

C26H24FN3O5 — CID 19769343

IUPAC2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C26H24FN3O5/c27-17-5-7-19(8-6-17)35-16-2-13-28-14-11-18(12-15-28)29-25(31)21-4-1-3-20-23(30(33)34)10-9-22(24(20)21)26(29)32/h1,3-10,18H,2,11-16H2
InChIKeyMVFAZCJZYRGSLB-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.42
Rot. Bonds7

About 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 19769343) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID19769343
Molecular FormulaC26H24FN3O5
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C26H24FN3O5/c27-17-5-7-19(8-6-17)35-16-2-13-28-14-11-18(12-15-28)29-25(31)21-4-1-3-20-23(30(33)34)10-9-22(24(20)21)26(29)32/h1,3-10,18H,2,11-16H2
InChIKeyMVFAZCJZYRGSLB-UHFFFAOYSA-N
XLogP4.42
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 19769343) is 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1C1CCN(CCCOc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is MVFAZCJZYRGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5/c27-17-5-7-19(8-6-17)35-16-2-13-28-14-11-18(12-15-28)29-25(31)21-4-1-3-20-23(30(33)34)10-9-22(24(20)21)26(29)32/h1,3-10,18H,2,11-16H2.
What are the key properties of 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 477.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 19769343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).