2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C21H22F6N4O6 — CID 118745979

IUPAC2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCN(Cc2cccnc2)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2.2C2HF3O2/c1-23-13-16(22)20-8-9-21(11-14-4-2-6-18-10-14)17-15(12-20)5-3-7-19-17;2*3-2(4,5)1(6)7/h2-7,10H,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyPHFGFBHNEUQXBJ-UHFFFAOYSA-N
MW540.42 g/mol
LogP2.74
Rot. Bonds4

About 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745979) has the molecular formula C21H22F6N4O6 and a molecular weight of 540.42 g/mol. Its IUPAC name is 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745979
Molecular FormulaC21H22F6N4O6
Molecular Weight540.42 g/mol
Exact Mass540.14
IUPAC Name2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCN(Cc2cccnc2)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2.2C2HF3O2/c1-23-13-16(22)20-8-9-21(11-14-4-2-6-18-10-14)17-15(12-20)5-3-7-19-17;2*3-2(4,5)1(6)7/h2-7,10H,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyPHFGFBHNEUQXBJ-UHFFFAOYSA-N
XLogP2.74
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 118745979) is 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is COCC(=O)N1CCN(Cc2cccnc2)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PHFGFBHNEUQXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.2C2HF3O2/c1-23-13-16(22)20-8-9-21(11-14-4-2-6-18-10-14)17-15(12-20)5-3-7-19-17;2*3-2(4,5)1(6)7/h2-7,10H,8-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).