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

C20H29F6N5O5 — CID 155851419

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

N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851419) has the molecular formula C20H29F6N5O5 and a molecular weight of 533.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851419
• Molecular Formula: C20H29F6N5O5
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.21
• IUPAC Name: N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)CN1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N5O.2C2HF3O2/c1-18(2)16(22)13-20-8-5-15-17-11-14(21(15)10-9-20)12-19-6-3-4-7-19;2*3-2(4,5)1(6)7/h11H,3-10,12-13H2,1-2H3;2*(H,6,7)
• InChIKey: WPONUKULESYIRZ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155851419) is N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is WPONUKULESYIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.2C2HF3O2/c1-18(2)16(22)13-20-8-5-15-17-11-14(21(15)10-9-20)12-19-6-3-4-7-19;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 N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).