7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O5S — CID 118745725

About 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)

7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745725) has the molecular formula C23H27F6N3O5S and a molecular weight of 571.54 g/mol. Its IUPAC name is 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745725
• Molecular Formula: C23H27F6N3O5S
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.16
• IUPAC Name: 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(Cn2c3c(ccc2=O)CCN(CC2CCC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3OS.2C2HF3O2/c1-14-20-17(13-24-14)12-22-18-8-10-21(11-15-3-2-4-15)9-7-16(18)5-6-19(22)23;2*3-2(4,5)1(6)7/h5-6,13,15H,2-4,7-12H2,1H3;2*(H,6,7)
• InChIKey: JKKLETBXGKBYEV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745725) is 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(Cn2c3c(ccc2=O)CCN(CC2CCC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JKKLETBXGKBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.2C2HF3O2/c1-14-20-17(13-24-14)12-22-18-8-10-21(11-15-3-2-4-15)9-7-16(18)5-6-19(22)23;2*3-2(4,5)1(6)7/h5-6,13,15H,2-4,7-12H2,1H3;2*(H,6,7).

What are the key properties of 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)?

7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).