N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide

C42H51ClN4O6S — CID 153280034

About N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide (PubChem CID 153280034) has the molecular formula C42H51ClN4O6S and a molecular weight of 775.41 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide
• PubChem CID: 153280034
• Molecular Formula: C42H51ClN4O6S
• Molecular Weight: 775.41 g/mol
• Exact Mass: 774.32
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide
• SMILES: C[C@@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S1(=O)NC(=O)c1cc2n(c1)CC(C)(C)OC2
• InChI: InChI=1S/C42H51ClN4O6S/c1-26-7-5-9-37(48)34-13-10-30(34)20-47-24-42(16-6-8-28-17-32(43)12-14-35(28)42)25-52-38-15-11-29(19-36(38)47)39(49)44-54(51,27(26)2)45-40(50)31-18-33-22-53-41(3,4)23-46(33)21-31/h5,9,11-12,14-15,17-19,21,26-27,30,34,37,48H,6-8,10,13,16,20,22-25H2,1-4H3,(H,44,45,49,50,51)/b9-5+/t26-,27+,30-,34+,37-,42-,54?/m0/s1
• InChIKey: SHKQVFAQKGZSRJ-GAUMUREGSA-N
• XLogP: 7.25
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.41
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide (CID 153280034) is N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide is C[C@@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S1(=O)NC(=O)c1cc2n(c1)CC(C)(C)OC2.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The InChIKey is SHKQVFAQKGZSRJ-GAUMUREGSA-N. The full InChI is InChI=1S/C42H51ClN4O6S/c1-26-7-5-9-37(48)34-13-10-30(34)20-47-24-42(16-6-8-28-17-32(43)12-14-35(28)42)25-52-38-15-11-29(19-36(38)47)39(49)44-54(51,27(26)2)45-40(50)31-18-33-22-53-41(3,4)23-46(33)21-31/h5,9,11-12,14-15,17-19,21,26-27,30,34,37,48H,6-8,10,13,16,20,22-25H2,1-4H3,(H,44,45,49,50,51)/b9-5+/t26-,27+,30-,34+,37-,42-,54?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide has a molecular weight of 775.41 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 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,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-3,3-dimethyl-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-7-carboxamide is sourced from PubChem (CID 153280034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).