2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6S — CID 155835775

IUPAC2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCN(Cc2csc(C)n2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-12-4-5-14-8-20(16(22)10-23-3)6-7-21(17(14)18-12)9-15-11-24-13(2)19-15;2*3-2(4,5)1(6)7/h4-5,11H,6-10H2,1-3H3;2*(H,6,7)
InChIKeyYVUHZZQGSSBMEV-UHFFFAOYSA-N
MW574.50 g/mol
LogP3.42
Rot. Bonds4

About 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835775) has the molecular formula C21H24F6N4O6S and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835775
Molecular FormulaC21H24F6N4O6S
Molecular Weight574.50 g/mol
Exact Mass574.13
IUPAC Name2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCN(Cc2csc(C)n2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-12-4-5-14-8-20(16(22)10-23-3)6-7-21(17(14)18-12)9-15-11-24-13(2)19-15;2*3-2(4,5)1(6)7/h4-5,11H,6-10H2,1-3H3;2*(H,6,7)
InChIKeyYVUHZZQGSSBMEV-UHFFFAOYSA-N
XLogP3.42
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155835775) is 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is COCC(=O)N1CCN(Cc2csc(C)n2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YVUHZZQGSSBMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.2C2HF3O2/c1-12-4-5-14-8-20(16(22)10-23-3)6-7-21(17(14)18-12)9-15-11-24-13(2)19-15;2*3-2(4,5)1(6)7/h4-5,11H,6-10H2,1-3H3;2*(H,6,7).
What are the key properties of 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 574.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[8-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 155835775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).