6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C16H18F4N4O5S — CID 155845736

IUPAC6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2cncn2CC(COc2ncccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17FN4O3S.C2HF3O2/c1-23(20,21)19-7-11(6-18-10-16-5-12(18)8-19)9-22-14-13(15)3-2-4-17-14;3-2(4,5)1(6)7/h2-5,10-11H,6-9H2,1H3;(H,6,7)
InChIKeyCKPINXGNYPFIAY-UHFFFAOYSA-N
MW454.40 g/mol
LogP1.52
Rot. Bonds4

About 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155845736) has the molecular formula C16H18F4N4O5S and a molecular weight of 454.40 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155845736
Molecular FormulaC16H18F4N4O5S
Molecular Weight454.40 g/mol
Exact Mass454.09
IUPAC Name6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2cncn2CC(COc2ncccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17FN4O3S.C2HF3O2/c1-23(20,21)19-7-11(6-18-10-16-5-12(18)8-19)9-22-14-13(15)3-2-4-17-14;3-2(4,5)1(6)7/h2-5,10-11H,6-9H2,1H3;(H,6,7)
InChIKeyCKPINXGNYPFIAY-UHFFFAOYSA-N
XLogP1.52
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155845736) is 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1Cc2cncn2CC(COc2ncccc2F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is CKPINXGNYPFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3S.C2HF3O2/c1-23(20,21)19-7-11(6-18-10-16-5-12(18)8-19)9-22-14-13(15)3-2-4-17-14;3-2(4,5)1(6)7/h2-5,10-11H,6-9H2,1H3;(H,6,7).
What are the key properties of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 454.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).