1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

C27H34F4N4O4 — CID 54636647

About 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (PubChem CID 54636647) has the molecular formula C27H34F4N4O4 and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• PubChem CID: 54636647
• Molecular Formula: C27H34F4N4O4
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C
• InChI: InChI=1S/C27H34F4N4O4/c1-17-14-35(12-11-27(29,30)31)18(2)16-39-23-10-9-19(13-20(23)25(36)34(3)15-24(17)38-4)32-26(37)33-22-8-6-5-7-21(22)28/h5-10,13,17-18,24H,11-12,14-16H2,1-4H3,(H2,32,33,37)/t17-,18+,24-/m1/s1
• InChIKey: JIOWDRFEMURYKH-NXMSCROESA-N
• XLogP: 5.23
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 54636647) is 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

The canonical SMILES for 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C.

What is the InChIKey of 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

The InChIKey is JIOWDRFEMURYKH-NXMSCROESA-N. The full InChI is InChI=1S/C27H34F4N4O4/c1-17-14-35(12-11-27(29,30)31)18(2)16-39-23-10-9-19(13-20(23)25(36)34(3)15-24(17)38-4)32-26(37)33-22-8-6-5-7-21(22)28/h5-10,13,17-18,24H,11-12,14-16H2,1-4H3,(H2,32,33,37)/t17-,18+,24-/m1/s1.

What are the key properties of 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea has a molecular weight of 554.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is sourced from PubChem (CID 54636647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).