phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate

C20H15NO3 — CID 87577724

IUPACphenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate
SMILESO=C(OCc1cccc2c1ccc1ccccc12)N1C=COC=C1
InChIInChI=1S/C20H15NO3/c22-20(21-10-12-23-13-11-21)24-14-16-5-3-7-19-17-6-2-1-4-15(17)8-9-18(16)19/h1-13H,14H2
InChIKeyYNNCLXJFSOZILQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.90
Rot. Bonds2

About phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate

phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate (PubChem CID 87577724) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Namephenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate
PubChem CID87577724
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Namephenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate
SMILESO=C(OCc1cccc2c1ccc1ccccc12)N1C=COC=C1
InChIInChI=1S/C20H15NO3/c22-20(21-10-12-23-13-11-21)24-14-16-5-3-7-19-17-6-2-1-4-15(17)8-9-18(16)19/h1-13H,14H2
InChIKeyYNNCLXJFSOZILQ-UHFFFAOYSA-N
XLogP4.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate?
The IUPAC name of phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate (CID 87577724) is phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate.
What is the SMILES notation for phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate?
The canonical SMILES for phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate is O=C(OCc1cccc2c1ccc1ccccc12)N1C=COC=C1.
What is the InChIKey of phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate?
The InChIKey is YNNCLXJFSOZILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c22-20(21-10-12-23-13-11-21)24-14-16-5-3-7-19-17-6-2-1-4-15(17)8-9-18(16)19/h1-13H,14H2.
What are the key properties of phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate?
phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-1-ylmethyl 1,4-oxazine-4-carboxylate is sourced from PubChem (CID 87577724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).