1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea

C39H44ClFN4O5S — CID 146261228

About 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea

1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 146261228) has the molecular formula C39H44ClFN4O5S and a molecular weight of 735.32 g/mol. Its IUPAC name is 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 146261228
• Molecular Formula: C39H44ClFN4O5S
• Molecular Weight: 735.32 g/mol
• Exact Mass: 734.27
• IUPAC Name: 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)NCc2ccc(F)cc2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H44ClFN4O5S/c1-49-35-7-3-2-4-19-51(48,44-38(47)42-22-26-8-13-31(41)14-9-26)43-37(46)28-11-17-36-34(21-28)45(23-29-10-15-32(29)35)24-39(25-50-36)18-5-6-27-20-30(40)12-16-33(27)39/h3,7-9,11-14,16-17,20-21,29,32,35H,2,4-6,10,15,18-19,22-25H2,1H3,(H2,42,43,44,46,47,48)/b7-3+/t29-,32+,35-,39-,51?/m0/s1
• InChIKey: XIPLNGNZVABKOV-GYDLEUOASA-N
• XLogP: 7.37
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.32
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea (CID 146261228) is 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea is CO[C@H]1/C=C/CCCS(=O)(NC(=O)NCc2ccc(F)cc2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is XIPLNGNZVABKOV-GYDLEUOASA-N. The full InChI is InChI=1S/C39H44ClFN4O5S/c1-49-35-7-3-2-4-19-51(48,44-38(47)42-22-26-8-13-31(41)14-9-26)43-37(46)28-11-17-36-34(21-28)45(23-29-10-15-32(29)35)24-39(25-50-36)18-5-6-27-20-30(40)12-16-33(27)39/h3,7-9,11-14,16-17,20-21,29,32,35H,2,4-6,10,15,18-19,22-25H2,1H3,(H2,42,43,44,46,47,48)/b7-3+/t29-,32+,35-,39-,51?/m0/s1.

What are the key properties of 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea?

1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 735.32 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 146261228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).