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

C28H35FN4O5 — CID 54632978

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

1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea (PubChem CID 54632978) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea
• PubChem CID: 54632978
• Molecular Formula: C28H35FN4O5
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: 1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C
• InChI: InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18+,25-/m1/s1
• InChIKey: UCDDDGMWGBQWAH-FUMQJTLXSA-N
• XLogP: 4.21
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea (CID 54632978) is 1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea.

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

The canonical SMILES for 1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C.

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

The InChIKey is UCDDDGMWGBQWAH-FUMQJTLXSA-N. The full InChI is InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18+,25-/m1/s1.

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

1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea has a molecular weight of 526.61 g/mol, XLogP of 4.21, 4 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-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 54632978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).