4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5 — CID 155826018

IUPAC4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2Cc3nccn3CC(CN3CCOCC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-16-3-2-4-18(21-16)14-23-12-17(11-22-7-9-25-10-8-22)13-24-6-5-20-19(24)15-23;2*3-2(4,5)1(6)7/h2-6,17H,7-15H2,1H3;2*(H,6,7)
InChIKeySUASRGSQZGMYEW-UHFFFAOYSA-N
MW569.50 g/mol
LogP2.82
Rot. Bonds4

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

4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826018) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826018
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC Name4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2Cc3nccn3CC(CN3CCOCC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-16-3-2-4-18(21-16)14-23-12-17(11-22-7-9-25-10-8-22)13-24-6-5-20-19(24)15-23;2*3-2(4,5)1(6)7/h2-6,17H,7-15H2,1H3;2*(H,6,7)
InChIKeySUASRGSQZGMYEW-UHFFFAOYSA-N
XLogP2.82
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-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-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155826018) is 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2Cc3nccn3CC(CN3CCOCC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SUASRGSQZGMYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c1-16-3-2-4-18(21-16)14-23-12-17(11-22-7-9-25-10-8-22)13-24-6-5-20-19(24)15-23;2*3-2(4,5)1(6)7/h2-6,17H,7-15H2,1H3;2*(H,6,7).
What are the key properties of 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).