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

C26H33FN4O5 — CID 54631539

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

1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea (PubChem CID 54631539) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea
• PubChem CID: 54631539
• Molecular Formula: C26H33FN4O5
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C
• InChI: InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24-/m1/s1
• InChIKey: MGTDWSJKTZULMI-XVTZWQNCSA-N
• XLogP: 3.82
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea (CID 54631539) is 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea.

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

The canonical SMILES for 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C.

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

The InChIKey is MGTDWSJKTZULMI-XVTZWQNCSA-N. The full InChI is InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24-/m1/s1.

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

1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea has a molecular weight of 500.57 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 54631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).