methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

C18H18FN5O3 — CID 121358061

IUPACmethyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C)c(F)cn1)C1CCN2C1
InChIInChI=1S/C18H18FN5O3/c1-10-7-15(20-8-12(10)19)22-18(26)24-11-5-6-23(9-11)14-4-3-13(17(25)27-2)21-16(14)24/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,22,26)
InChIKeyNJPNWTXNPRONJM-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.34
Rot. Bonds2

About methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (PubChem CID 121358061) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
PubChem CID121358061
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Namemethyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C)c(F)cn1)C1CCN2C1
InChIInChI=1S/C18H18FN5O3/c1-10-7-15(20-8-12(10)19)22-18(26)24-11-5-6-23(9-11)14-4-3-13(17(25)27-2)21-16(14)24/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,22,26)
InChIKeyNJPNWTXNPRONJM-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (CID 121358061) is methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C)c(F)cn1)C1CCN2C1.
What is the InChIKey of methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The InChIKey is NJPNWTXNPRONJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-10-7-15(20-8-12(10)19)22-18(26)24-11-5-6-23(9-11)14-4-3-13(17(25)27-2)21-16(14)24/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,22,26).
What are the key properties of methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 121358061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).