1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C31H43F2N3O8S — CID 59229586

About 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 59229586) has the molecular formula C31H43F2N3O8S and a molecular weight of 655.76 g/mol. Its IUPAC name is 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• PubChem CID: 59229586
• Molecular Formula: C31H43F2N3O8S
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.27
• IUPAC Name: 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)N[C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c2)[C@H]1O
• InChI: InChI=1S/C31H43F2N3O8S/c1-5-7-13-30(6-2)17-45(42,43)22-12-11-20(36(3)4)15-21(22)24(26(30)39)18-9-8-10-19(14-18)34-29(41)35-28-25(38)27(40)31(32,33)23(16-37)44-28/h8-12,14-15,23-28,37-40H,5-7,13,16-17H2,1-4H3,(H2,34,35,41)/t23-,24+,25-,26-,27-,28-,30-/m1/s1
• InChIKey: PSBIGIZAAXVBTK-LKJNWRFNSA-N
• XLogP: 2.82
• TPSA: 168.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

The IUPAC name of 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 59229586) is 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

What is the SMILES notation for 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

The canonical SMILES for 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)N[C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c2)[C@H]1O.

What is the InChIKey of 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

The InChIKey is PSBIGIZAAXVBTK-LKJNWRFNSA-N. The full InChI is InChI=1S/C31H43F2N3O8S/c1-5-7-13-30(6-2)17-45(42,43)22-12-11-20(36(3)4)15-21(22)24(26(30)39)18-9-8-10-19(14-18)34-29(41)35-28-25(38)27(40)31(32,33)23(16-37)44-28/h8-12,14-15,23-28,37-40H,5-7,13,16-17H2,1-4H3,(H2,34,35,41)/t23-,24+,25-,26-,27-,28-,30-/m1/s1.

What are the key properties of 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 655.76 g/mol, XLogP of 2.82, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 59229586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).