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

C21H29F6N3O5S — CID 155869566

About 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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 155869566) has the molecular formula C21H29F6N3O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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: 155869566
• Molecular Formula: C21H29F6N3O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.17
• IUPAC Name: 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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: Cc1nc(CN2CCC3OCCN(CC4CC4)C3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3OS.2C2HF3O2/c1-13-18-15(12-22-13)11-19-6-4-16-17(5-7-19)21-9-8-20(16)10-14-2-3-14;2*3-2(4,5)1(6)7/h12,14,16-17H,2-11H2,1H3;2*(H,6,7)
• InChIKey: ODHHQTLDZASTGR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 103.20 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	549.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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 155869566) is 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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 Cc1nc(CN2CCC3OCCN(CC4CC4)C3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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 ODHHQTLDZASTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.2C2HF3O2/c1-13-18-15(12-22-13)11-19-6-4-16-17(5-7-19)21-9-8-20(16)10-14-2-3-14;2*3-2(4,5)1(6)7/h12,14,16-17H,2-11H2,1H3;2*(H,6,7).

What are the key properties of 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-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 549.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-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 155869566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).