1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

C42H54FN5O9S — CID 71470692

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 71470692) has the molecular formula C42H54FN5O9S and a molecular weight of 823.99 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 71470692
• Molecular Formula: C42H54FN5O9S
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.36
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• SMILES: COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C2=O)cc1
• InChI: InChI=1S/C42H54FN5O9S/c1-27-23-48(28(2)25-54-26-32-11-16-35(53-7)17-12-32)41(49)37-22-34(44-42(50)45-40-30(4)46-57-31(40)5)15-20-38(37)56-29(3)10-8-9-21-55-39(27)24-47(6)58(51,52)36-18-13-33(43)14-19-36/h11-20,22,27-29,39H,8-10,21,23-26H2,1-7H3,(H2,44,45,50)/t27-,28+,29-,39+/m1/s1
• InChIKey: KGIQSXLUHCNAOZ-SOUIZHTMSA-N
• XLogP: 7.42
• TPSA: 161.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 71470692) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C2=O)cc1.

What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The InChIKey is KGIQSXLUHCNAOZ-SOUIZHTMSA-N. The full InChI is InChI=1S/C42H54FN5O9S/c1-27-23-48(28(2)25-54-26-32-11-16-35(53-7)17-12-32)41(49)37-22-34(44-42(50)45-40-30(4)46-57-31(40)5)15-20-38(37)56-29(3)10-8-9-21-55-39(27)24-47(6)58(51,52)36-18-13-33(43)14-19-36/h11-20,22,27-29,39H,8-10,21,23-26H2,1-7H3,(H2,44,45,50)/t27-,28+,29-,39+/m1/s1.

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea has a molecular weight of 823.99 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is sourced from PubChem (CID 71470692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).