4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O5 — CID 155857744

IUPAC4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESC1CN(CC2CC2)Cc2nnc(CN3CCOCC3)n2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.2C2HF3O2/c1-4-19(10-13-2-3-13)12-15-17-16-14(20(15)5-1)11-18-6-8-21-9-7-18;2*3-2(4,5)1(6)7/h13H,1-12H2;2*(H,6,7)
InChIKeyDXQSIXCRAPAQIQ-UHFFFAOYSA-N
MW519.44 g/mol
LogP1.99
Rot. Bonds4

About 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857744) has the molecular formula C19H27F6N5O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857744
Molecular FormulaC19H27F6N5O5
Molecular Weight519.44 g/mol
Exact Mass519.19
IUPAC Name4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESC1CN(CC2CC2)Cc2nnc(CN3CCOCC3)n2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.2C2HF3O2/c1-4-19(10-13-2-3-13)12-15-17-16-14(20(15)5-1)11-18-6-8-21-9-7-18;2*3-2(4,5)1(6)7/h13H,1-12H2;2*(H,6,7)
InChIKeyDXQSIXCRAPAQIQ-UHFFFAOYSA-N
XLogP1.99
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155857744) is 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is C1CN(CC2CC2)Cc2nnc(CN3CCOCC3)n2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXQSIXCRAPAQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.2C2HF3O2/c1-4-19(10-13-2-3-13)12-15-17-16-14(20(15)5-1)11-18-6-8-21-9-7-18;2*3-2(4,5)1(6)7/h13H,1-12H2;2*(H,6,7).
What are the key properties of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).