ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

C22H23ClN2O5 — CID 162650561

IUPACethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cl)c2c(n1Cc1cc(OC)ccc1OC)-c1oncc1CCC2
InChIInChI=1S/C22H23ClN2O5/c1-4-29-22(26)20-18(23)16-7-5-6-13-11-24-30-21(13)19(16)25(20)12-14-10-15(27-2)8-9-17(14)28-3/h8-11H,4-7,12H2,1-3H3
InChIKeyXHGPNFMFDGRMNT-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.53
Rot. Bonds6

About ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 162650561) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID162650561
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Nameethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cl)c2c(n1Cc1cc(OC)ccc1OC)-c1oncc1CCC2
InChIInChI=1S/C22H23ClN2O5/c1-4-29-22(26)20-18(23)16-7-5-6-13-11-24-30-21(13)19(16)25(20)12-14-10-15(27-2)8-9-17(14)28-3/h8-11H,4-7,12H2,1-3H3
InChIKeyXHGPNFMFDGRMNT-UHFFFAOYSA-N
XLogP4.53
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 162650561) is ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is CCOC(=O)c1c(Cl)c2c(n1Cc1cc(OC)ccc1OC)-c1oncc1CCC2.
What is the InChIKey of ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is XHGPNFMFDGRMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-4-29-22(26)20-18(23)16-7-5-6-13-11-24-30-21(13)19(16)25(20)12-14-10-15(27-2)8-9-17(14)28-3/h8-11H,4-7,12H2,1-3H3.
What are the key properties of ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is sourced from PubChem (CID 162650561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).