(8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one

C21H19NO3 — CID 102421536

IUPAC(8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one
SMILESCOc1ccc([C@@H](O)[C@H]2C=Cc3c(c(=O)[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C21H19NO3/c1-25-15-9-6-13(7-10-15)20(23)14-8-11-16-17-4-2-3-5-19(17)22-21(24)18(16)12-14/h2-11,14,20,23H,12H2,1H3,(H,22,24)/t14-,20+/m0/s1
InChIKeyUTJTXFZPZOLBCJ-VBKZILBWSA-N
MW333.39 g/mol
LogP3.46
Rot. Bonds3

About (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one

(8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one (PubChem CID 102421536) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one.

Molecular Properties

Compound Name(8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one
PubChem CID102421536
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one
SMILESCOc1ccc([C@@H](O)[C@H]2C=Cc3c(c(=O)[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C21H19NO3/c1-25-15-9-6-13(7-10-15)20(23)14-8-11-16-17-4-2-3-5-19(17)22-21(24)18(16)12-14/h2-11,14,20,23H,12H2,1H3,(H,22,24)/t14-,20+/m0/s1
InChIKeyUTJTXFZPZOLBCJ-VBKZILBWSA-N
XLogP3.46
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one?
The IUPAC name of (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one (CID 102421536) is (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one.
What is the SMILES notation for (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one?
The canonical SMILES for (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one is COc1ccc([C@@H](O)[C@H]2C=Cc3c(c(=O)[nH]c4ccccc34)C2)cc1.
What is the InChIKey of (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one?
The InChIKey is UTJTXFZPZOLBCJ-VBKZILBWSA-N. The full InChI is InChI=1S/C21H19NO3/c1-25-15-9-6-13(7-10-15)20(23)14-8-11-16-17-4-2-3-5-19(17)22-21(24)18(16)12-14/h2-11,14,20,23H,12H2,1H3,(H,22,24)/t14-,20+/m0/s1.
What are the key properties of (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one?
(8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one has a molecular weight of 333.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[(S)-hydroxy-(4-methoxyphenyl)methyl]-7,8-dihydro-5H-phenanthridin-6-one is sourced from PubChem (CID 102421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).