1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C18H22F3N5O4 — CID 118743986

IUPAC1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1Cc1nnc2n1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C16H21N5O2.C2HF3O2/c22-16-2-1-5-20(16)11-15-18-17-14-3-6-19(7-8-21(14)15)10-13-4-9-23-12-13;3-2(4,5)1(6)7/h4,9,12H,1-3,5-8,10-11H2;(H,6,7)
InChIKeyOLSCONISGFIEJO-UHFFFAOYSA-N
MW429.40 g/mol
LogP1.69
Rot. Bonds4

About 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118743986) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118743986
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1Cc1nnc2n1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C16H21N5O2.C2HF3O2/c22-16-2-1-5-20(16)11-15-18-17-14-3-6-19(7-8-21(14)15)10-13-4-9-23-12-13;3-2(4,5)1(6)7/h4,9,12H,1-3,5-8,10-11H2;(H,6,7)
InChIKeyOLSCONISGFIEJO-UHFFFAOYSA-N
XLogP1.69
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
1-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405777
2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746013
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
2-[8-(furan-3-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155855309
7-(furan-3-ylmethyl)-3-pyridin-4-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155852006
7-(furan-2-ylmethyl)-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745226
7-(furan-3-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837734
N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841954
7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 171693929
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829320

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 118743986) is 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1Cc1nnc2n1CCN(Cc1ccoc1)CC2.
What is the InChIKey of 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OLSCONISGFIEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C2HF3O2/c22-16-2-1-5-20(16)11-15-18-17-14-3-6-19(7-8-21(14)15)10-13-4-9-23-12-13;3-2(4,5)1(6)7/h4,9,12H,1-3,5-8,10-11H2;(H,6,7).
What are the key properties of 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).