4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one

C25H23FN2O2 — CID 142186569

IUPAC4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one
SMILESCC(C)Oc1ccc2c(c1)CCc1cc(-c3cc(F)ccc3N)c3c(c1-2)C(=O)NC3
InChIInChI=1S/C25H23FN2O2/c1-13(2)30-17-6-7-18-14(9-17)3-4-15-10-19(20-11-16(26)5-8-22(20)27)21-12-28-25(29)24(21)23(15)18/h5-11,13H,3-4,12,27H2,1-2H3,(H,28,29)
InChIKeyFMWIEAVIYXTULW-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.87
Rot. Bonds3

About 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one

4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one (PubChem CID 142186569) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one.

Molecular Properties

Compound Name4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one
PubChem CID142186569
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one
SMILESCC(C)Oc1ccc2c(c1)CCc1cc(-c3cc(F)ccc3N)c3c(c1-2)C(=O)NC3
InChIInChI=1S/C25H23FN2O2/c1-13(2)30-17-6-7-18-14(9-17)3-4-15-10-19(20-11-16(26)5-8-22(20)27)21-12-28-25(29)24(21)23(15)18/h5-11,13H,3-4,12,27H2,1-2H3,(H,28,29)
InChIKeyFMWIEAVIYXTULW-UHFFFAOYSA-N
XLogP4.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one?
The IUPAC name of 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one (CID 142186569) is 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one.
What is the SMILES notation for 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one?
The canonical SMILES for 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one is CC(C)Oc1ccc2c(c1)CCc1cc(-c3cc(F)ccc3N)c3c(c1-2)C(=O)NC3.
What is the InChIKey of 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one?
The InChIKey is FMWIEAVIYXTULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-13(2)30-17-6-7-18-14(9-17)3-4-15-10-19(20-11-16(26)5-8-22(20)27)21-12-28-25(29)24(21)23(15)18/h5-11,13H,3-4,12,27H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one?
4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one has a molecular weight of 402.47 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-fluorophenyl)-9-propan-2-yloxy-2,3,6,7-tetrahydronaphtho[2,1-g]isoindol-1-one is sourced from PubChem (CID 142186569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).