4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5 — CID 155855425

About 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)

4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855425) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155855425
• Molecular Formula: C21H30F6N4O5
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCC2OCCN(CC3CC3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4O.2C2HF3O2/c1-19-9-6-18-17(19)13-20-7-4-15-16(5-8-20)22-11-10-21(15)12-14-2-3-14;2*3-2(4,5)1(6)7/h6,9,14-16H,2-5,7-8,10-13H2,1H3;2*(H,6,7)
• InChIKey: HXPBDARMQXOFIG-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 108.13 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	532.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 155855425) is 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2OCCN(CC3CC3)C2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HXPBDARMQXOFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-19-9-6-18-17(19)13-20-7-4-15-16(5-8-20)22-11-10-21(15)12-14-2-3-14;2*3-2(4,5)1(6)7/h6,9,14-16H,2-5,7-8,10-13H2,1H3;2*(H,6,7).

What are the key properties of 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).