1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea

C30H33F2N5O5 — CID 54636776

About 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea

1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea (PubChem CID 54636776) has the molecular formula C30H33F2N5O5 and a molecular weight of 581.62 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
• PubChem CID: 54636776
• Molecular Formula: C30H33F2N5O5
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.24
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C
• InChI: InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-14-21(9-10-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-11-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19-,27+/m0/s1
• InChIKey: WBHIPGLGACCQRT-RWYJCYHVSA-N
• XLogP: 4.65
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea (CID 54636776) is 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea.

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

The InChIKey is WBHIPGLGACCQRT-RWYJCYHVSA-N. The full InChI is InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-14-21(9-10-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-11-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19-,27+/m0/s1.

What are the key properties of 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea has a molecular weight of 581.62 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea is sourced from PubChem (CID 54636776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).