(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H15FN2O7 — CID 2213994

IUPAC(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H15FN2O7/c26-15-5-7-18-17(10-15)23(29)21-22(14-2-1-3-16(9-14)28(31)32)27(25(30)24(21)35-18)11-13-4-6-19-20(8-13)34-12-33-19/h1-10,22H,11-12H2/t22-/m1/s1
InChIKeyQIFQCTHIABMWIH-JOCHJYFZSA-N
MW474.40 g/mol
LogP4.31
Rot. Bonds4

About (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2213994) has the molecular formula C25H15FN2O7 and a molecular weight of 474.40 g/mol. Its IUPAC name is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2213994
Molecular FormulaC25H15FN2O7
Molecular Weight474.40 g/mol
Exact Mass474.09
IUPAC Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H15FN2O7/c26-15-5-7-18-17(10-15)23(29)21-22(14-2-1-3-16(9-14)28(31)32)27(25(30)24(21)35-18)11-13-4-6-19-20(8-13)34-12-33-19/h1-10,22H,11-12H2/t22-/m1/s1
InChIKeyQIFQCTHIABMWIH-JOCHJYFZSA-N
XLogP4.31
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264615
2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809747
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3776570
7-fluoro-2-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810250
2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611906
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611907
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143972
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810538
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810840
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144003

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2213994) is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QIFQCTHIABMWIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H15FN2O7/c26-15-5-7-18-17(10-15)23(29)21-22(14-2-1-3-16(9-14)28(31)32)27(25(30)24(21)35-18)11-13-4-6-19-20(8-13)34-12-33-19/h1-10,22H,11-12H2/t22-/m1/s1.
What are the key properties of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 474.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).