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

C21H21ClN2O4 — CID 162658944

IUPACethyl 11-chloro-13-[(2-methoxyphenyl)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(n1Cc1ccccc1OC)-c1oncc1CCC2
InChIInChI=1S/C21H21ClN2O4/c1-3-27-21(25)19-17(22)15-9-6-8-13-11-23-28-20(13)18(15)24(19)12-14-7-4-5-10-16(14)26-2/h4-5,7,10-11H,3,6,8-9,12H2,1-2H3
InChIKeyBPGHMWPXSBECGP-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.52
Rot. Bonds5

About ethyl 11-chloro-13-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 162658944) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 11-chloro-13-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID162658944
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 11-chloro-13-[(2-methoxyphenyl)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(n1Cc1ccccc1OC)-c1oncc1CCC2
InChIInChI=1S/C21H21ClN2O4/c1-3-27-21(25)19-17(22)15-9-6-8-13-11-23-28-20(13)18(15)24(19)12-14-7-4-5-10-16(14)26-2/h4-5,7,10-11H,3,6,8-9,12H2,1-2H3
InChIKeyBPGHMWPXSBECGP-UHFFFAOYSA-N
XLogP4.52
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 11-chloro-13-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 162658944) is ethyl 11-chloro-13-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(n1Cc1ccccc1OC)-c1oncc1CCC2.
What is the InChIKey of ethyl 11-chloro-13-[(2-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is BPGHMWPXSBECGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-27-21(25)19-17(22)15-9-6-8-13-11-23-28-20(13)18(15)24(19)12-14-7-4-5-10-16(14)26-2/h4-5,7,10-11H,3,6,8-9,12H2,1-2H3.
What are the key properties of ethyl 11-chloro-13-[(2-methoxyphenyl)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-methoxyphenyl)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 400.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-chloro-13-[(2-methoxyphenyl)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 162658944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).