propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

C25H26ClF2N3O3S — CID 143456061

About propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (PubChem CID 143456061) has the molecular formula C25H26ClF2N3O3S and a molecular weight of 522.02 g/mol. Its IUPAC name is propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
• PubChem CID: 143456061
• Molecular Formula: C25H26ClF2N3O3S
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.14
• IUPAC Name: propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
• SMILES: CCC(F)(F)c1nnc2n1-c1ccc(Cl)cc1[C@@H](c1cccc(OC)c1)S[C@@H]2CC(=O)OC(C)C
• InChI: InChI=1S/C25H26ClF2N3O3S/c1-5-25(27,28)24-30-29-23-20(13-21(32)34-14(2)3)35-22(15-7-6-8-17(11-15)33-4)18-12-16(26)9-10-19(18)31(23)24/h6-12,14,20,22H,5,13H2,1-4H3/t20-,22-/m1/s1
• InChIKey: FTQTYIGOWLPODR-IFMALSPDSA-N
• XLogP: 6.65
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The IUPAC name of propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (CID 143456061) is propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is CCC(F)(F)c1nnc2n1-c1ccc(Cl)cc1[C@@H](c1cccc(OC)c1)S[C@@H]2CC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The InChIKey is FTQTYIGOWLPODR-IFMALSPDSA-N. The full InChI is InChI=1S/C25H26ClF2N3O3S/c1-5-25(27,28)24-30-29-23-20(13-21(32)34-14(2)3)35-22(15-7-6-8-17(11-15)33-4)18-12-16(26)9-10-19(18)31(23)24/h6-12,14,20,22H,5,13H2,1-4H3/t20-,22-/m1/s1.

What are the key properties of propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate has a molecular weight of 522.02 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is sourced from PubChem (CID 143456061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).