ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate

C19H21BrN2O5 — CID 45479854

IUPACethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C
InChIInChI=1S/C19H21BrN2O5/c1-4-26-17(24)15-12-9-27-13-6-5-10(20)7-11(13)16(12)22-14(23)8-21(3)18(25)19(15,22)2/h5-7,12,15-16H,4,8-9H2,1-3H3/t12-,15-,16+,19-/m1/s1
InChIKeyHVYSPNPOYLKEEZ-ZSKVKKPNSA-N
MW437.29 g/mol
LogP1.75
Rot. Bonds2

About ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate

ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 45479854) has the molecular formula C19H21BrN2O5 and a molecular weight of 437.29 g/mol. Its IUPAC name is ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate
PubChem CID45479854
Molecular FormulaC19H21BrN2O5
Molecular Weight437.29 g/mol
Exact Mass436.06
IUPAC Nameethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C
InChIInChI=1S/C19H21BrN2O5/c1-4-26-17(24)15-12-9-27-13-6-5-10(20)7-11(13)16(12)22-14(23)8-21(3)18(25)19(15,22)2/h5-7,12,15-16H,4,8-9H2,1-3H3/t12-,15-,16+,19-/m1/s1
InChIKeyHVYSPNPOYLKEEZ-ZSKVKKPNSA-N
XLogP1.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-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,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate (CID 45479854) is ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C.
What is the InChIKey of ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is HVYSPNPOYLKEEZ-ZSKVKKPNSA-N. The full InChI is InChI=1S/C19H21BrN2O5/c1-4-26-17(24)15-12-9-27-13-6-5-10(20)7-11(13)16(12)22-14(23)8-21(3)18(25)19(15,22)2/h5-7,12,15-16H,4,8-9H2,1-3H3/t12-,15-,16+,19-/m1/s1.
What are the key properties of ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 437.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,10R,11S,12R)-4-bromo-12,14-dimethyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 45479854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).