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

C41H52FN5O9S — CID 71471526

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-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-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 71471526) has the molecular formula C41H52FN5O9S and a molecular weight of 809.96 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 71471526
• Molecular Formula: C41H52FN5O9S
• Molecular Weight: 809.96 g/mol
• Exact Mass: 809.35
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-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)OCCCCCOc3ccc(NC(=O)Nc4c(C)noc4C)cc3C2=O)cc1
• InChI: InChI=1S/C41H52FN5O9S/c1-27-23-47(28(2)25-53-26-31-10-15-34(52-6)16-11-31)40(48)36-22-33(43-41(49)44-39-29(3)45-56-30(39)4)14-19-37(36)54-20-8-7-9-21-55-38(27)24-46(5)57(50,51)35-17-12-32(42)13-18-35/h10-19,22,27-28,38H,7-9,20-21,23-26H2,1-6H3,(H2,43,44,49)/t27-,28+,38+/m1/s1
• InChIKey: MFQNJJNYSOQKMQ-ZEVRPEKRSA-N
• XLogP: 7.04
• TPSA: 161.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.96
LogP ≤ 5	7.04
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-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 71471526) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-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-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-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)OCCCCCOc3ccc(NC(=O)Nc4c(C)noc4C)cc3C2=O)cc1.

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

The InChIKey is MFQNJJNYSOQKMQ-ZEVRPEKRSA-N. The full InChI is InChI=1S/C41H52FN5O9S/c1-27-23-47(28(2)25-53-26-31-10-15-34(52-6)16-11-31)40(48)36-22-33(43-41(49)44-39-29(3)45-56-30(39)4)14-19-37(36)54-20-8-7-9-21-55-38(27)24-46(5)57(50,51)35-17-12-32(42)13-18-35/h10-19,22,27-28,38H,7-9,20-21,23-26H2,1-6H3,(H2,43,44,49)/t27-,28+,38+/m1/s1.

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-methyl-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-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-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 809.96 g/mol, XLogP of 7.04, 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-[(9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-10-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 71471526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).