N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide

C20H17FN2O6 — CID 86716940

IUPACN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)CF
InChIInChI=1S/C20H17FN2O6/c1-10(2)11-6-7-12-15(8-11)29-20(26)13-4-3-5-14(23(27)28)17(13)18(25)19(12,20)22-16(24)9-21/h3-8,10,26H,9H2,1-2H3,(H,22,24)
InChIKeySURCTWTWJPKBTN-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.43
Rot. Bonds4

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide (PubChem CID 86716940) has the molecular formula C20H17FN2O6 and a molecular weight of 400.36 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide.

Molecular Properties

Compound NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide
PubChem CID86716940
Molecular FormulaC20H17FN2O6
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)CF
InChIInChI=1S/C20H17FN2O6/c1-10(2)11-6-7-12-15(8-11)29-20(26)13-4-3-5-14(23(27)28)17(13)18(25)19(12,20)22-16(24)9-21/h3-8,10,26H,9H2,1-2H3,(H,22,24)
InChIKeySURCTWTWJPKBTN-UHFFFAOYSA-N
XLogP2.43
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
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 N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide?
The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide (CID 86716940) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide.
What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide?
The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)CF.
What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide?
The InChIKey is SURCTWTWJPKBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6/c1-10(2)11-6-7-12-15(8-11)29-20(26)13-4-3-5-14(23(27)28)17(13)18(25)19(12,20)22-16(24)9-21/h3-8,10,26H,9H2,1-2H3,(H,22,24).
What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide?
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide has a molecular weight of 400.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-fluoroacetamide is sourced from PubChem (CID 86716940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).