1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

C33H45FN6O7S — CID 44618870

About 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 44618870) has the molecular formula C33H45FN6O7S and a molecular weight of 688.82 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 44618870
• Molecular Formula: C33H45FN6O7S
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.31
• IUPAC Name: 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• SMILES: C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C33H45FN6O7S/c1-22-17-40(23(2)20-41)32(42)28-16-27(37-33(43)36-26-11-9-25(34)10-12-26)13-14-29(28)47-24(3)8-6-7-15-46-30(22)18-39(5)48(44,45)31-19-38(4)21-35-31/h9-14,16,19,21-24,30,41H,6-8,15,17-18,20H2,1-5H3,(H2,36,37,43)/t22-,23-,24-,30-/m0/s1
• InChIKey: DRIMRCCUFCGKJU-CQUCHYGKSA-N
• XLogP: 4.32
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 44618870) is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The InChIKey is DRIMRCCUFCGKJU-CQUCHYGKSA-N. The full InChI is InChI=1S/C33H45FN6O7S/c1-22-17-40(23(2)20-41)32(42)28-16-27(37-33(43)36-26-11-9-25(34)10-12-26)13-14-29(28)47-24(3)8-6-7-15-46-30(22)18-39(5)48(44,45)31-19-38(4)21-35-31/h9-14,16,19,21-24,30,41H,6-8,15,17-18,20H2,1-5H3,(H2,36,37,43)/t22-,23-,24-,30-/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea has a molecular weight of 688.82 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is sourced from PubChem (CID 44618870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).