methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate

C26H25FN4O5 — CID 90620212

IUPACmethyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCn1c(C(=O)N2CC(Oc3ccccc3F)CC2C(=O)OC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C26H25FN4O5/c1-3-11-29-19(14-17-23(29)28-22-10-6-7-12-30(22)24(17)32)25(33)31-15-16(13-20(31)26(34)35-2)36-21-9-5-4-8-18(21)27/h4-10,12,14,16,20H,3,11,13,15H2,1-2H3
InChIKeyUCONITGLUNGLCA-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 90620212) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID90620212
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCn1c(C(=O)N2CC(Oc3ccccc3F)CC2C(=O)OC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C26H25FN4O5/c1-3-11-29-19(14-17-23(29)28-22-10-6-7-12-30(22)24(17)32)25(33)31-15-16(13-20(31)26(34)35-2)36-21-9-5-4-8-18(21)27/h4-10,12,14,16,20H,3,11,13,15H2,1-2H3
InChIKeyUCONITGLUNGLCA-UHFFFAOYSA-N
XLogP3.03
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate (CID 90620212) is methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate is CCCn1c(C(=O)N2CC(Oc3ccccc3F)CC2C(=O)OC)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UCONITGLUNGLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-3-11-29-19(14-17-23(29)28-22-10-6-7-12-30(22)24(17)32)25(33)31-15-16(13-20(31)26(34)35-2)36-21-9-5-4-8-18(21)27/h4-10,12,14,16,20H,3,11,13,15H2,1-2H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-(2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).