ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C22H17Cl2F2N5O2 — CID 147982632

IUPACethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2nn3ccc(N4CCCC4c4cc(F)ccc4F)nc3c2c1Cl
InChIInChI=1S/C22H17Cl2F2N5O2/c1-2-33-22(32)16-18(23)17-20(28-19(16)24)29-31-9-7-15(27-21(17)31)30-8-3-4-14(30)12-10-11(25)5-6-13(12)26/h5-7,9-10,14H,2-4,8H2,1H3
InChIKeyITNFEWCYCBMSKJ-UHFFFAOYSA-N
MW492.31 g/mol
LogP5.38
Rot. Bonds4

About ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 147982632) has the molecular formula C22H17Cl2F2N5O2 and a molecular weight of 492.31 g/mol. Its IUPAC name is ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
PubChem CID147982632
Molecular FormulaC22H17Cl2F2N5O2
Molecular Weight492.31 g/mol
Exact Mass491.07
IUPAC Nameethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2nn3ccc(N4CCCC4c4cc(F)ccc4F)nc3c2c1Cl
InChIInChI=1S/C22H17Cl2F2N5O2/c1-2-33-22(32)16-18(23)17-20(28-19(16)24)29-31-9-7-15(27-21(17)31)30-8-3-4-14(30)12-10-11(25)5-6-13(12)26/h5-7,9-10,14H,2-4,8H2,1H3
InChIKeyITNFEWCYCBMSKJ-UHFFFAOYSA-N
XLogP5.38
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The IUPAC name of ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 147982632) is ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The canonical SMILES for ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is CCOC(=O)c1c(Cl)nc2nn3ccc(N4CCCC4c4cc(F)ccc4F)nc3c2c1Cl.
What is the InChIKey of ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The InChIKey is ITNFEWCYCBMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N5O2/c1-2-33-22(32)16-18(23)17-20(28-19(16)24)29-31-9-7-15(27-21(17)31)30-8-3-4-14(30)12-10-11(25)5-6-13(12)26/h5-7,9-10,14H,2-4,8H2,1H3.
What are the key properties of ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 492.31 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11,13-dichloro-4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 147982632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).