ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C27H25FN4O7 — CID 59158249

IUPACethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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](Cn1ccnc1C(=O)OCC)O3
InChIInChI=1S/C27H25FN4O7/c1-3-37-26(35)19-22(33)20-21-23(16(12-30-20)11-15-5-7-17(28)8-6-15)39-18(14-32(21)25(19)34)13-31-10-9-29-24(31)27(36)38-4-2/h5-10,12,18,33H,3-4,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyXVQGLXOSBFTOJI-GOSISDBHSA-N
MW536.52 g/mol
LogP2.84
Rot. Bonds8

About ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158249) has the molecular formula C27H25FN4O7 and a molecular weight of 536.52 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158249
Molecular FormulaC27H25FN4O7
Molecular Weight536.52 g/mol
Exact Mass536.17
IUPAC Nameethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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](Cn1ccnc1C(=O)OCC)O3
InChIInChI=1S/C27H25FN4O7/c1-3-37-26(35)19-22(33)20-21-23(16(12-30-20)11-15-5-7-17(28)8-6-15)39-18(14-32(21)25(19)34)13-31-10-9-29-24(31)27(36)38-4-2/h5-10,12,18,33H,3-4,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyXVQGLXOSBFTOJI-GOSISDBHSA-N
XLogP2.84
TPSA134.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158249) is ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-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](Cn1ccnc1C(=O)OCC)O3.
What is the InChIKey of ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is XVQGLXOSBFTOJI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25FN4O7/c1-3-37-26(35)19-22(33)20-21-23(16(12-30-20)11-15-5-7-17(28)8-6-15)39-18(14-32(21)25(19)34)13-31-10-9-29-24(31)27(36)38-4-2/h5-10,12,18,33H,3-4,11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 536.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 59158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).