1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)

C23H34F6N4O6 — CID 155869859

About 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869859) has the molecular formula C23H34F6N4O6 and a molecular weight of 576.54 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869859
• Molecular Formula: C23H34F6N4O6
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCOC2CCN(C(=O)CCc3ccc[nH]3)CCC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H32N4O2.2C2HF3O2/c1-21(2)12-13-22-14-15-25-18-8-11-23(10-7-17(18)22)19(24)6-5-16-4-3-9-20-16;2*3-2(4,5)1(6)7/h3-4,9,17-18,20H,5-8,10-15H2,1-2H3;2*(H,6,7)
• InChIKey: ZFFOPBUIQICUDQ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 126.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155869859) is 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCOC2CCN(C(=O)CCc3ccc[nH]3)CCC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZFFOPBUIQICUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.2C2HF3O2/c1-21(2)12-13-22-14-15-25-18-8-11-23(10-7-17(18)22)19(24)6-5-16-4-3-9-20-16;2*3-2(4,5)1(6)7/h3-4,9,17-18,20H,5-8,10-15H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).