3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one

C21H18N2O3 — CID 90789162

IUPAC3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(-n3c(O)c4ccccc4c3O)ccc2c2c1CCCC2
InChIInChI=1S/C21H18N2O3/c24-19-15-6-2-1-5-13(15)14-10-9-12(11-18(14)22-19)23-20(25)16-7-3-4-8-17(16)21(23)26/h3-4,7-11,25-26H,1-2,5-6H2,(H,22,24)
InChIKeyOUHYCAKQQAYXFU-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.76
Rot. Bonds1

About 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one

3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one (PubChem CID 90789162) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one.

Molecular Properties

Compound Name3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one
PubChem CID90789162
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(-n3c(O)c4ccccc4c3O)ccc2c2c1CCCC2
InChIInChI=1S/C21H18N2O3/c24-19-15-6-2-1-5-13(15)14-10-9-12(11-18(14)22-19)23-20(25)16-7-3-4-8-17(16)21(23)26/h3-4,7-11,25-26H,1-2,5-6H2,(H,22,24)
InChIKeyOUHYCAKQQAYXFU-UHFFFAOYSA-N
XLogP3.76
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one?
The IUPAC name of 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one (CID 90789162) is 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one.
What is the SMILES notation for 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one?
The canonical SMILES for 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one is O=c1[nH]c2cc(-n3c(O)c4ccccc4c3O)ccc2c2c1CCCC2.
What is the InChIKey of 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one?
The InChIKey is OUHYCAKQQAYXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-19-15-6-2-1-5-13(15)14-10-9-12(11-18(14)22-19)23-20(25)16-7-3-4-8-17(16)21(23)26/h3-4,7-11,25-26H,1-2,5-6H2,(H,22,24).
What are the key properties of 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one?
3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one has a molecular weight of 346.39 g/mol, XLogP of 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxyisoindol-2-yl)-7,8,9,10-tetrahydro-5H-phenanthridin-6-one is sourced from PubChem (CID 90789162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).