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

C37H45FN2O6Si — CID 59158273

IUPACethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-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)CC(CO[Si](C(C)C)(C(C)C)C(C)C)O3
InChIInChI=1S/C37H45FN2O6Si/c1-8-43-37(42)31-35(44-21-27-12-10-9-11-13-27)32-33-34(28(19-39-32)18-26-14-16-29(38)17-15-26)46-30(20-40(33)36(31)41)22-45-47(23(2)3,24(4)5)25(6)7/h9-17,19,23-25,30H,8,18,20-22H2,1-7H3
InChIKeyXTWJATHVSLTCNK-UHFFFAOYSA-N
MW660.86 g/mol
LogP7.84
Rot. Bonds13

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

ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158273) has the molecular formula C37H45FN2O6Si and a molecular weight of 660.86 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158273
Molecular FormulaC37H45FN2O6Si
Molecular Weight660.86 g/mol
Exact Mass660.30
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-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)CC(CO[Si](C(C)C)(C(C)C)C(C)C)O3
InChIInChI=1S/C37H45FN2O6Si/c1-8-43-37(42)31-35(44-21-27-12-10-9-11-13-27)32-33-34(28(19-39-32)18-26-14-16-29(38)17-15-26)46-30(20-40(33)36(31)41)22-45-47(23(2)3,24(4)5)25(6)7/h9-17,19,23-25,30H,8,18,20-22H2,1-7H3
InChIKeyXTWJATHVSLTCNK-UHFFFAOYSA-N
XLogP7.84
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-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 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158273) is ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-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 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-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)CC(CO[Si](C(C)C)(C(C)C)C(C)C)O3.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is XTWJATHVSLTCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN2O6Si/c1-8-43-37(42)31-35(44-21-27-12-10-9-11-13-27)32-33-34(28(19-39-32)18-26-14-16-29(38)17-15-26)46-30(20-40(33)36(31)41)22-45-47(23(2)3,24(4)5)25(6)7/h9-17,19,23-25,30H,8,18,20-22H2,1-7H3.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 660.86 g/mol, XLogP of 7.84, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 59158273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).