methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate

C17H15F2N5O3 — CID 121352623

IUPACmethyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)CC1CC1N2
InChIInChI=1S/C17H15F2N5O3/c1-27-16(25)12-3-2-11-15(22-12)24(7-8-4-13(8)21-11)17(26)23-14-10(19)5-9(18)6-20-14/h2-3,5-6,8,13,21H,4,7H2,1H3,(H,20,23,26)
InChIKeyMFOXVLLXSLSGEA-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.39
Rot. Bonds2

About methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate

methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate (PubChem CID 121352623) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate
PubChem CID121352623
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Namemethyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)CC1CC1N2
InChIInChI=1S/C17H15F2N5O3/c1-27-16(25)12-3-2-11-15(22-12)24(7-8-4-13(8)21-11)17(26)23-14-10(19)5-9(18)6-20-14/h2-3,5-6,8,13,21H,4,7H2,1H3,(H,20,23,26)
InChIKeyMFOXVLLXSLSGEA-UHFFFAOYSA-N
XLogP2.39
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate?
The IUPAC name of methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate (CID 121352623) is methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate.
What is the SMILES notation for methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate?
The canonical SMILES for methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)CC1CC1N2.
What is the InChIKey of methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate?
The InChIKey is MFOXVLLXSLSGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-27-16(25)12-3-2-11-15(22-12)24(7-8-4-13(8)21-11)17(26)23-14-10(19)5-9(18)6-20-14/h2-3,5-6,8,13,21H,4,7H2,1H3,(H,20,23,26).
What are the key properties of methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate?
methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate has a molecular weight of 375.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate is sourced from PubChem (CID 121352623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).