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

C36H34FN3O6 — CID 59158528

IUPACethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CNCc1ccc(OC)cc1)O3
InChIInChI=1S/C36H34FN3O6/c1-3-44-36(42)30-34(45-22-25-7-5-4-6-8-25)31-32-33(26(19-39-31)17-23-9-13-27(37)14-10-23)46-29(21-40(32)35(30)41)20-38-18-24-11-15-28(43-2)16-12-24/h4-16,19,29,38H,3,17-18,20-22H2,1-2H3/t29-/m1/s1
InChIKeyRNLSJCCMRNPMNW-GDLZYMKVSA-N
MW623.68 g/mol
LogP5.44
Rot. Bonds12

About ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158528) has the molecular formula C36H34FN3O6 and a molecular weight of 623.68 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158528
Molecular FormulaC36H34FN3O6
Molecular Weight623.68 g/mol
Exact Mass623.24
IUPAC Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CNCc1ccc(OC)cc1)O3
InChIInChI=1S/C36H34FN3O6/c1-3-44-36(42)30-34(45-22-25-7-5-4-6-8-25)31-32-33(26(19-39-31)17-23-9-13-27(37)14-10-23)46-29(21-40(32)35(30)41)20-38-18-24-11-15-28(43-2)16-12-24/h4-16,19,29,38H,3,17-18,20-22H2,1-2H3/t29-/m1/s1
InChIKeyRNLSJCCMRNPMNW-GDLZYMKVSA-N
XLogP5.44
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158528) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CNCc1ccc(OC)cc1)O3.
What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is RNLSJCCMRNPMNW-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H34FN3O6/c1-3-44-36(42)30-34(45-22-25-7-5-4-6-8-25)31-32-33(26(19-39-31)17-23-9-13-27(37)14-10-23)46-29(21-40(32)35(30)41)20-38-18-24-11-15-28(43-2)16-12-24/h4-16,19,29,38H,3,17-18,20-22H2,1-2H3/t29-/m1/s1.
What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-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]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 623.68 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 59158528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).