1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)

C24H33F6N3O7S — CID 155853627

About 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853627) has the molecular formula C24H33F6N3O7S and a molecular weight of 621.60 g/mol. Its IUPAC name is 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853627
• Molecular Formula: C24H33F6N3O7S
• Molecular Weight: 621.60 g/mol
• Exact Mass: 621.19
• IUPAC Name: 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)CC(=O)N1CC[C@@H]2[C@H](CC1)N(Cc1cccnc1)CCS2(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31N3O3S.2C2HF3O2/c1-20(2,3)13-19(24)22-9-6-17-18(7-10-22)27(25,26)12-11-23(17)15-16-5-4-8-21-14-16;2*3-2(4,5)1(6)7/h4-5,8,14,17-18H,6-7,9-13,15H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1
• InChIKey: QVAIGGXVJGMDKF-OAMYOWMRSA-N
• XLogP: 3.37
• TPSA: 145.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155853627) is 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CC(=O)N1CC[C@@H]2[C@H](CC1)N(Cc1cccnc1)CCS2(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QVAIGGXVJGMDKF-OAMYOWMRSA-N. The full InChI is InChI=1S/C20H31N3O3S.2C2HF3O2/c1-20(2,3)13-19(24)22-9-6-17-18(7-10-22)27(25,26)12-11-23(17)15-16-5-4-8-21-14-16;2*3-2(4,5)1(6)7/h4-5,8,14,17-18H,6-7,9-13,15H2,1-3H3;2*(H,6,7)/t17-,18+;;/m0../s1.

What are the key properties of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.60 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).