ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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

C37H36FN3O6 — CID 59158548

IUPACethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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](CN(C)Cc1ccc(OC)cc1)O3
InChIInChI=1S/C37H36FN3O6/c1-4-45-37(43)31-35(46-23-26-8-6-5-7-9-26)32-33-34(27(19-39-32)18-24-10-14-28(38)15-11-24)47-30(22-41(33)36(31)42)21-40(2)20-25-12-16-29(44-3)17-13-25/h5-17,19,30H,4,18,20-23H2,1-3H3/t30-/m1/s1
InChIKeyWLLAZCWHXVXBGT-SSEXGKCCSA-N
MW637.71 g/mol
LogP5.78
Rot. Bonds12

About ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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)methyl-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 59158548) has the molecular formula C37H36FN3O6 and a molecular weight of 637.71 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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)methyl-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 CID59158548
Molecular FormulaC37H36FN3O6
Molecular Weight637.71 g/mol
Exact Mass637.26
IUPAC Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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](CN(C)Cc1ccc(OC)cc1)O3
InChIInChI=1S/C37H36FN3O6/c1-4-45-37(43)31-35(46-23-26-8-6-5-7-9-26)32-33-34(27(19-39-32)18-24-10-14-28(38)15-11-24)47-30(22-41(33)36(31)42)21-40(2)20-25-12-16-29(44-3)17-13-25/h5-17,19,30H,4,18,20-23H2,1-3H3/t30-/m1/s1
InChIKeyWLLAZCWHXVXBGT-SSEXGKCCSA-N
XLogP5.78
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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)methyl-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 59158548) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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)methyl-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)methyl-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](CN(C)Cc1ccc(OC)cc1)O3.
What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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 WLLAZCWHXVXBGT-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H36FN3O6/c1-4-45-37(43)31-35(46-23-26-8-6-5-7-9-26)32-33-34(27(19-39-32)18-24-10-14-28(38)15-11-24)47-30(22-41(33)36(31)42)21-40(2)20-25-12-16-29(44-3)17-13-25/h5-17,19,30H,4,18,20-23H2,1-3H3/t30-/m1/s1.
What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methyl-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)methyl-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 637.71 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 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)methyl-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 59158548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).