ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

C24H23BrN2O5 — CID 118296656

IUPACethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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]2COc3ccc(C)cc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C
InChIInChI=1S/C24H23BrN2O5/c1-4-31-21(28)19-17-12-32-18-10-5-13(2)11-16(18)20(17)27-23(30)26(22(29)24(19,27)3)15-8-6-14(25)7-9-15/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20-,24+/m1/s1
InChIKeyNEFWFKUNKLJZMM-CWMLTSOLSA-N
MW499.36 g/mol
LogP4.23
Rot. Bonds3

About ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 118296656) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID118296656
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Nameethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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]2COc3ccc(C)cc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C
InChIInChI=1S/C24H23BrN2O5/c1-4-31-21(28)19-17-12-32-18-10-5-13(2)11-16(18)20(17)27-23(30)26(22(29)24(19,27)3)15-8-6-14(25)7-9-15/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20-,24+/m1/s1
InChIKeyNEFWFKUNKLJZMM-CWMLTSOLSA-N
XLogP4.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 118296656) is ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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]2COc3ccc(C)cc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C.
What is the InChIKey of ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 NEFWFKUNKLJZMM-CWMLTSOLSA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-4-31-21(28)19-17-12-32-18-10-5-13(2)11-16(18)20(17)27-23(30)26(22(29)24(19,27)3)15-8-6-14(25)7-9-15/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20-,24+/m1/s1.
What are the key properties of ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 499.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-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 118296656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).