methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate

C20H19FN4O3 — CID 58993093

IUPACmethyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)COCc1ncnn1-2
InChIInChI=1S/C20H19FN4O3/c1-11(2)18-17(20(26)27-3)16(12-4-6-13(21)7-5-12)14-8-28-9-15-22-10-23-25(15)19(14)24-18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZAPHTGPUBSQQTF-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.41
Rot. Bonds3

About methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate

methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate (PubChem CID 58993093) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate
PubChem CID58993093
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Namemethyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)COCc1ncnn1-2
InChIInChI=1S/C20H19FN4O3/c1-11(2)18-17(20(26)27-3)16(12-4-6-13(21)7-5-12)14-8-28-9-15-22-10-23-25(15)19(14)24-18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZAPHTGPUBSQQTF-UHFFFAOYSA-N
XLogP3.41
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate?
The IUPAC name of methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate (CID 58993093) is methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate.
What is the SMILES notation for methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate?
The canonical SMILES for methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate is COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)COCc1ncnn1-2.
What is the InChIKey of methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate?
The InChIKey is ZAPHTGPUBSQQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-11(2)18-17(20(26)27-3)16(12-4-6-13(21)7-5-12)14-8-28-9-15-22-10-23-25(15)19(14)24-18/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate?
methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carboxylate is sourced from PubChem (CID 58993093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).