N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide

C39H45ClN4O6S — CID 146261491

About N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide

N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide (PubChem CID 146261491) has the molecular formula C39H45ClN4O6S and a molecular weight of 733.33 g/mol. Its IUPAC name is N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide
• PubChem CID: 146261491
• Molecular Formula: C39H45ClN4O6S
• Molecular Weight: 733.33 g/mol
• Exact Mass: 732.27
• IUPAC Name: N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)c2cc3n(c2)CCOC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H45ClN4O6S/c1-48-35-7-3-2-4-17-51(47,42-38(46)29-19-31-23-49-16-15-43(31)22-29)41-37(45)27-9-13-36-34(20-27)44(21-28-8-11-32(28)35)24-39(25-50-36)14-5-6-26-18-30(40)10-12-33(26)39/h3,7,9-10,12-13,18-20,22,28,32,35H,2,4-6,8,11,14-17,21,23-25H2,1H3,(H,41,42,45,46,47)/b7-3+/t28-,32+,35-,39-,51?/m0/s1
• InChIKey: JVOSPECXWZOUAK-HZSUQFIFSA-N
• XLogP: 6.49
• TPSA: 111.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.33
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The IUPAC name of N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide (CID 146261491) is N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide.

What is the SMILES notation for N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The canonical SMILES for N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)c2cc3n(c2)CCOC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The InChIKey is JVOSPECXWZOUAK-HZSUQFIFSA-N. The full InChI is InChI=1S/C39H45ClN4O6S/c1-48-35-7-3-2-4-17-51(47,42-38(46)29-19-31-23-49-16-15-43(31)22-29)41-37(45)27-9-13-36-34(20-27)44(21-28-8-11-32(28)35)24-39(25-50-36)14-5-6-26-18-30(40)10-12-33(26)39/h3,7,9-10,12-13,18-20,22,28,32,35H,2,4-6,8,11,14-17,21,23-25H2,1H3,(H,41,42,45,46,47)/b7-3+/t28-,32+,35-,39-,51?/m0/s1.

What are the key properties of N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide has a molecular weight of 733.33 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide is sourced from PubChem (CID 146261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).