N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

C23H27F9N4O6S — CID 118747054

IUPACN,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCN(Cc2cccs2)Cc2cccnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4S.3C2HF3O2/c1-19(2)8-10-21-11-9-20(14-16-6-4-12-22-16)13-15-5-3-7-18-17(15)21;3*3-2(4,5)1(6)7/h3-7,12H,8-11,13-14H2,1-2H3;3*(H,6,7)
InChIKeyMYTAKPMOQIJNDI-UHFFFAOYSA-N
MW658.54 g/mol
LogP4.43
Rot. Bonds5

About N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747054) has the molecular formula C23H27F9N4O6S and a molecular weight of 658.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747054
Molecular FormulaC23H27F9N4O6S
Molecular Weight658.54 g/mol
Exact Mass658.15
IUPAC NameN,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCN(Cc2cccs2)Cc2cccnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4S.3C2HF3O2/c1-19(2)8-10-21-11-9-20(14-16-6-4-12-22-16)13-15-5-3-7-18-17(15)21;3*3-2(4,5)1(6)7/h3-7,12H,8-11,13-14H2,1-2H3;3*(H,6,7)
InChIKeyMYTAKPMOQIJNDI-UHFFFAOYSA-N
XLogP4.43
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747054) is N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCN(Cc2cccs2)Cc2cccnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MYTAKPMOQIJNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.3C2HF3O2/c1-19(2)8-10-21-11-9-20(14-16-6-4-12-22-16)13-15-5-3-7-18-17(15)21;3*3-2(4,5)1(6)7/h3-7,12H,8-11,13-14H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 658.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).