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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide

C40H47ClN4O6S — CID 170154478

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]-3,4-dihydro-1H-pyrrolo[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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide (PubChem CID 170154478) has the molecular formula C40H47ClN4O6S and a molecular weight of 747.36 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]-3,4-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,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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide
• PubChem CID: 170154478
• Molecular Formula: C40H47ClN4O6S
• Molecular Weight: 747.36 g/mol
• Exact Mass: 746.29
• 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]-3,4-dihydro-1H-pyrrolo[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)CCOC2
• InChI: InChI=1S/C40H47ClN4O6S/c1-25-5-3-7-36(46)33-11-8-29(33)20-45-23-40(14-4-6-27-17-31(41)10-12-34(27)40)24-51-37-13-9-28(19-35(37)45)38(47)42-52(49,26(25)2)43-39(48)30-18-32-22-50-16-15-44(32)21-30/h3,7,9-10,12-13,17-19,21,25-26,29,33,36,46H,4-6,8,11,14-16,20,22-24H2,1-2H3,(H,42,43,47,48,49)/b7-3+/t25-,26+,29-,33+,36-,40-,52?/m0/s1
• InChIKey: VKMXFMZTHMQDDA-LTJHATGOSA-N
• XLogP: 6.47
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.36
LogP ≤ 5	6.47
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]-3,4-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,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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide (CID 170154478) 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]-3,4-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,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]-3,4-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,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]-3,4-dihydro-1H-pyrrolo[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)CCOC2.

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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide?

The InChIKey is VKMXFMZTHMQDDA-LTJHATGOSA-N. The full InChI is InChI=1S/C40H47ClN4O6S/c1-25-5-3-7-36(46)33-11-8-29(33)20-45-23-40(14-4-6-27-17-31(41)10-12-34(27)40)24-51-37-13-9-28(19-35(37)45)38(47)42-52(49,26(25)2)43-39(48)30-18-32-22-50-16-15-44(32)21-30/h3,7,9-10,12-13,17-19,21,25-26,29,33,36,46H,4-6,8,11,14-16,20,22-24H2,1-2H3,(H,42,43,47,48,49)/b7-3+/t25-,26+,29-,33+,36-,40-,52?/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]-3,4-dihydro-1H-pyrrolo[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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide has a molecular weight of 747.36 g/mol, XLogP of 6.47, 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]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide is sourced from PubChem (CID 170154478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).