2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

C20H26F3N5O3 — CID 118743337

IUPAC2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCCC2)Cc2nccn2C1
InChIInChI=1S/C18H25N5O.C2HF3O2/c24-18-6-3-7-20-23(18)13-16-11-21(10-15-4-1-2-5-15)14-17-19-8-9-22(17)12-16;3-2(4,5)1(6)7/h3,6-9,15-16H,1-2,4-5,10-14H2;(H,6,7)
InChIKeyPSHSHTNEHMHQST-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.40
Rot. Bonds4

About 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743337) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743337
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCCC2)Cc2nccn2C1
InChIInChI=1S/C18H25N5O.C2HF3O2/c24-18-6-3-7-20-23(18)13-16-11-21(10-15-4-1-2-5-15)14-17-19-8-9-22(17)12-16;3-2(4,5)1(6)7/h3,6-9,15-16H,1-2,4-5,10-14H2;(H,6,7)
InChIKeyPSHSHTNEHMHQST-UHFFFAOYSA-N
XLogP2.40
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 118743337) is 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCCC2)Cc2nccn2C1.
What is the InChIKey of 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PSHSHTNEHMHQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.C2HF3O2/c24-18-6-3-7-20-23(18)13-16-11-21(10-15-4-1-2-5-15)14-17-19-8-9-22(17)12-16;3-2(4,5)1(6)7/h3,6-9,15-16H,1-2,4-5,10-14H2;(H,6,7).
What are the key properties of 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(cyclopentylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).