methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

C17H15F2N5O3 — CID 121352659

IUPACmethyl (9S)-8-[(3,5-difluoro-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)Nc1ncc(F)cc1F)[C@H]1CCN2C1
InChIInChI=1S/C17H15F2N5O3/c1-27-16(25)12-2-3-13-15(21-12)24(10-4-5-23(13)8-10)17(26)22-14-11(19)6-9(18)7-20-14/h2-3,6-7,10H,4-5,8H2,1H3,(H,20,22,26)/t10-/m0/s1
InChIKeyVIZYTHXLPQBWSZ-JTQLQIEISA-N
MW375.34 g/mol
LogP2.17
Rot. Bonds2

About methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (PubChem CID 121352659) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
PubChem CID121352659
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Namemethyl (9S)-8-[(3,5-difluoro-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)Nc1ncc(F)cc1F)[C@H]1CCN2C1
InChIInChI=1S/C17H15F2N5O3/c1-27-16(25)12-2-3-13-15(21-12)24(10-4-5-23(13)8-10)17(26)22-14-11(19)6-9(18)7-20-14/h2-3,6-7,10H,4-5,8H2,1H3,(H,20,22,26)/t10-/m0/s1
InChIKeyVIZYTHXLPQBWSZ-JTQLQIEISA-N
XLogP2.17
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (9S)-8-[(3,5-difluoro-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 (9S)-8-[(3,5-difluoro-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 (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (CID 121352659) is methyl (9S)-8-[(3,5-difluoro-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 (9S)-8-[(3,5-difluoro-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 (9S)-8-[(3,5-difluoro-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)Nc1ncc(F)cc1F)[C@H]1CCN2C1.
What is the InChIKey of methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The InChIKey is VIZYTHXLPQBWSZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-27-16(25)12-2-3-13-15(21-12)24(10-4-5-23(13)8-10)17(26)22-14-11(19)6-9(18)7-20-14/h2-3,6-7,10H,4-5,8H2,1H3,(H,20,22,26)/t10-/m0/s1.
What are the key properties of methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
methyl (9S)-8-[(3,5-difluoro-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 375.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-8-[(3,5-difluoro-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 121352659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).