ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate

C24H22F2N2O5 — CID 25102483

IUPACethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C
InChIInChI=1S/C24H22F2N2O5/c1-4-32-22(30)19-14-10-33-18-6-5-11(2)7-13(18)20(14)28-21(29)12-8-15(25)16(26)9-17(12)27-23(31)24(19,28)3/h5-9,14,19-20H,4,10H2,1-3H3,(H,27,31)/t14-,19-,20+,24-/m1/s1
InChIKeyJHLPQHLUHKVDBL-VGXCQOEWSA-N
MW456.45 g/mol
LogP3.37
Rot. Bonds2

About ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate

ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate (PubChem CID 25102483) has the molecular formula C24H22F2N2O5 and a molecular weight of 456.45 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
PubChem CID25102483
Molecular FormulaC24H22F2N2O5
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Nameethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C
InChIInChI=1S/C24H22F2N2O5/c1-4-32-22(30)19-14-10-33-18-6-5-11(2)7-13(18)20(14)28-21(29)12-8-15(25)16(26)9-17(12)27-23(31)24(19,28)3/h5-9,14,19-20H,4,10H2,1-3H3,(H,27,31)/t14-,19-,20+,24-/m1/s1
InChIKeyJHLPQHLUHKVDBL-VGXCQOEWSA-N
XLogP3.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The IUPAC name of ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate (CID 25102483) is ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The canonical SMILES for ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The InChIKey is JHLPQHLUHKVDBL-VGXCQOEWSA-N. The full InChI is InChI=1S/C24H22F2N2O5/c1-4-32-22(30)19-14-10-33-18-6-5-11(2)7-13(18)20(14)28-21(29)12-8-15(25)16(26)9-17(12)27-23(31)24(19,28)3/h5-9,14,19-20H,4,10H2,1-3H3,(H,27,31)/t14-,19-,20+,24-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-18,19-difluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate is sourced from PubChem (CID 25102483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).