ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C23H21FN2O6 — CID 58426772

IUPACethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
InChIInChI=1S/C23H21FN2O6/c1-3-15(27)16-11-26-19-18(20(28)17(22(26)29)23(30)31-4-2)25-10-13(21(19)32-16)9-12-5-7-14(24)8-6-12/h5-8,10,16,28H,3-4,9,11H2,1-2H3/t16-/m1/s1
InChIKeyQRJZPFVNMYGXBS-MRXNPFEDSA-N
MW440.43 g/mol
LogP2.75
Rot. Bonds6

About ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 58426772) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID58426772
Molecular FormulaC23H21FN2O6
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
InChIInChI=1S/C23H21FN2O6/c1-3-15(27)16-11-26-19-18(20(28)17(22(26)29)23(30)31-4-2)25-10-13(21(19)32-16)9-12-5-7-14(24)8-6-12/h5-8,10,16,28H,3-4,9,11H2,1-2H3/t16-/m1/s1
InChIKeyQRJZPFVNMYGXBS-MRXNPFEDSA-N
XLogP2.75
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 58426772) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3.
What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is QRJZPFVNMYGXBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21FN2O6/c1-3-15(27)16-11-26-19-18(20(28)17(22(26)29)23(30)31-4-2)25-10-13(21(19)32-16)9-12-5-7-14(24)8-6-12/h5-8,10,16,28H,3-4,9,11H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 440.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 58426772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).