methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate

C24H23F3N2O3 — CID 175166151

IUPACmethyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate
SMILESCCC(C)[C@H]1COC(C(C(=O)OC)(c2nc3ccccc3c3ccccc23)C(F)(F)F)=N1
InChIInChI=1S/C24H23F3N2O3/c1-4-14(2)19-13-32-21(29-19)23(22(30)31-3,24(25,26)27)20-17-11-6-5-9-15(17)16-10-7-8-12-18(16)28-20/h5-12,14,19H,4,13H2,1-3H3/t14?,19-,23?/m1/s1
InChIKeyNQUAXYRSHWTXOH-JIMJETOSSA-N
MW444.45 g/mol
LogP5.20
Rot. Bonds5

About methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate

methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate (PubChem CID 175166151) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate
PubChem CID175166151
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Namemethyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate
SMILESCCC(C)[C@H]1COC(C(C(=O)OC)(c2nc3ccccc3c3ccccc23)C(F)(F)F)=N1
InChIInChI=1S/C24H23F3N2O3/c1-4-14(2)19-13-32-21(29-19)23(22(30)31-3,24(25,26)27)20-17-11-6-5-9-15(17)16-10-7-8-12-18(16)28-20/h5-12,14,19H,4,13H2,1-3H3/t14?,19-,23?/m1/s1
InChIKeyNQUAXYRSHWTXOH-JIMJETOSSA-N
XLogP5.20
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate?
The IUPAC name of methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate (CID 175166151) is methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate.
What is the SMILES notation for methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate?
The canonical SMILES for methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate is CCC(C)[C@H]1COC(C(C(=O)OC)(c2nc3ccccc3c3ccccc23)C(F)(F)F)=N1.
What is the InChIKey of methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate?
The InChIKey is NQUAXYRSHWTXOH-JIMJETOSSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-4-14(2)19-13-32-21(29-19)23(22(30)31-3,24(25,26)27)20-17-11-6-5-9-15(17)16-10-7-8-12-18(16)28-20/h5-12,14,19H,4,13H2,1-3H3/t14?,19-,23?/m1/s1.
What are the key properties of methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate?
methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate has a molecular weight of 444.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3,3-trifluoro-2-phenanthridin-6-ylpropanoate is sourced from PubChem (CID 175166151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).