(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one

C22H17NO4 — CID 162952513

IUPAC(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one
SMILESO=c1[nH]c2ccccc2c2cc3c(cc12)O[C@H](Cc1ccc(O)cc1)CO3
InChIInChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1
InChIKeyXFYYJHYSDXQMAE-OAHLLOKOSA-N
MW359.38 g/mol
LogP3.77
Rot. Bonds2

About (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one

(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one (PubChem CID 162952513) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one.

Molecular Properties

Compound Name(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one
PubChem CID162952513
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one
SMILESO=c1[nH]c2ccccc2c2cc3c(cc12)O[C@H](Cc1ccc(O)cc1)CO3
InChIInChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1
InChIKeyXFYYJHYSDXQMAE-OAHLLOKOSA-N
XLogP3.77
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one?
The IUPAC name of (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one (CID 162952513) is (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one.
What is the SMILES notation for (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one?
The canonical SMILES for (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one is O=c1[nH]c2ccccc2c2cc3c(cc12)O[C@H](Cc1ccc(O)cc1)CO3.
What is the InChIKey of (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one?
The InChIKey is XFYYJHYSDXQMAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1.
What are the key properties of (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one?
(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one has a molecular weight of 359.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one is sourced from PubChem (CID 162952513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).