ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate

C23H19F2N5O2 — CID 1208011

IUPACethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1c1cc(F)c(N3CCCC3)c(F)c1n1c3ccccc3nc21
InChIInChI=1S/C23H19F2N5O2/c1-2-32-22(31)14-12-26-30-19(14)13-11-15(24)21(28-9-5-6-10-28)18(25)20(13)29-17-8-4-3-7-16(17)27-23(29)30/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
InChIKeyIBYIBSPKBUAOND-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.34
Rot. Bonds3

About ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate

ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate (PubChem CID 1208011) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate
PubChem CID1208011
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Nameethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1c1cc(F)c(N3CCCC3)c(F)c1n1c3ccccc3nc21
InChIInChI=1S/C23H19F2N5O2/c1-2-32-22(31)14-12-26-30-19(14)13-11-15(24)21(28-9-5-6-10-28)18(25)20(13)29-17-8-4-3-7-16(17)27-23(29)30/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
InChIKeyIBYIBSPKBUAOND-UHFFFAOYSA-N
XLogP4.34
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate?
The IUPAC name of ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate (CID 1208011) is ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate.
What is the SMILES notation for ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate?
The canonical SMILES for ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate is CCOC(=O)c1cnn2c1c1cc(F)c(N3CCCC3)c(F)c1n1c3ccccc3nc21.
What is the InChIKey of ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate?
The InChIKey is IBYIBSPKBUAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-2-32-22(31)14-12-26-30-19(14)13-11-15(24)21(28-9-5-6-10-28)18(25)20(13)29-17-8-4-3-7-16(17)27-23(29)30/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate?
ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,11-difluoro-10-pyrrolidin-1-yl-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene-5-carboxylate is sourced from PubChem (CID 1208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).