3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O5 — CID 118745679

About 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745679) has the molecular formula C22H29F6N5O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745679
• Molecular Formula: C22H29F6N5O5
• Molecular Weight: 557.49 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1noc(C)c1CN1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N5O.2C2HF3O2/c1-14-17(15(2)24-20-14)13-22-8-5-18-19-11-16(23(18)10-9-22)12-21-6-3-4-7-21;2*3-2(4,5)1(6)7/h11H,3-10,12-13H2,1-2H3;2*(H,6,7)
• InChIKey: NZBQLCLRHLVLJF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 118745679) is 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NZBQLCLRHLVLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.2C2HF3O2/c1-14-17(15(2)24-20-14)13-22-8-5-18-19-11-16(23(18)10-9-22)12-21-6-3-4-7-21;2*3-2(4,5)1(6)7/h11H,3-10,12-13H2,1-2H3;2*(H,6,7).

What are the key properties of 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).