ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

C25H25ClN2O5 — CID 118296632

IUPACethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(CC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIInChI=1S/C25H25ClN2O5/c1-4-14-9-10-17-19(11-14)33-13-18-20(22(29)32-5-2)25(3)23(30)27(24(31)28(25)21(17)18)16-8-6-7-15(26)12-16/h6-12,18,20-21H,4-5,13H2,1-3H3/t18-,20+,21+,25-/m1/s1
InChIKeyVUGHUEANUNSRAO-FKRYTKDZSA-N
MW468.94 g/mol
LogP4.37
Rot. Bonds4

About ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 118296632) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID118296632
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Nameethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(CC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIInChI=1S/C25H25ClN2O5/c1-4-14-9-10-17-19(11-14)33-13-18-20(22(29)32-5-2)25(3)23(30)27(24(31)28(25)21(17)18)16-8-6-7-15(26)12-16/h6-12,18,20-21H,4-5,13H2,1-3H3/t18-,20+,21+,25-/m1/s1
InChIKeyVUGHUEANUNSRAO-FKRYTKDZSA-N
XLogP4.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 118296632) is ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is CCOC(=O)[C@@H]1[C@H]2COc3cc(CC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C.
What is the InChIKey of ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is VUGHUEANUNSRAO-FKRYTKDZSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-4-14-9-10-17-19(11-14)33-13-18-20(22(29)32-5-2)25(3)23(30)27(24(31)28(25)21(17)18)16-8-6-7-15(26)12-16/h6-12,18,20-21H,4-5,13H2,1-3H3/t18-,20+,21+,25-/m1/s1.
What are the key properties of ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 468.94 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 118296632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).