(3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen

C42H53ClN4O7S — CID 160855184

About (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen

(3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen (PubChem CID 160855184) has the molecular formula C42H53ClN4O7S and a molecular weight of 793.43 g/mol. Its IUPAC name is (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen
• PubChem CID: 160855184
• Molecular Formula: C42H53ClN4O7S
• Molecular Weight: 793.43 g/mol
• Exact Mass: 792.33
• IUPAC Name: (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen
• SMILES: COC[C@@H]1Cn2cc(C(=O)NS3(=O)=NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]4[C@@H](OC)/C=C/C[C@H](C)C3)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)cc2CO1.[H][H]
• InChI: InChI=1S/C42H51ClN4O7S.H2/c1-27-6-4-8-38(52-3)35-12-9-30(35)19-47-25-42(15-5-7-28-16-32(43)11-13-36(28)42)26-54-39-14-10-29(18-37(39)47)40(48)44-55(50,24-27)45-41(49)31-17-33-22-53-34(23-51-2)21-46(33)20-31;/h4,8,10-11,13-14,16-18,20,27,30,34-35,38H,5-7,9,12,15,19,21-26H2,1-3H3,(H,44,45,48,49,50);1H/b8-4+;/t27-,30-,34-,35+,38-,42-,55?;/m0./s1
• InChIKey: SJTOWHFNPQALLL-FCAYOHSLSA-N
• XLogP: 7.00
• TPSA: 120.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.43
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen?

The IUPAC name of (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen (CID 160855184) is (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen.

What is the SMILES notation for (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen?

The canonical SMILES for (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen is COC[C@@H]1Cn2cc(C(=O)NS3(=O)=NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]4[C@@H](OC)/C=C/C[C@H](C)C3)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)cc2CO1.[H][H].

What is the InChIKey of (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen?

The InChIKey is SJTOWHFNPQALLL-FCAYOHSLSA-N. The full InChI is InChI=1S/C42H51ClN4O7S.H2/c1-27-6-4-8-38(52-3)35-12-9-30(35)19-47-25-42(15-5-7-28-16-32(43)11-13-36(28)42)26-54-39-14-10-29(18-37(39)47)40(48)44-55(50,24-27)45-41(49)31-17-33-22-53-34(23-51-2)21-46(33)20-31;/h4,8,10-11,13-14,16-18,20,27,30,34-35,38H,5-7,9,12,15,19,21-26H2,1-3H3,(H,44,45,48,49,50);1H/b8-4+;/t27-,30-,34-,35+,38-,42-,55?;/m0./s1.

What are the key properties of (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen?

(3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen has a molecular weight of 793.43 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-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-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxamide;molecular hydrogen is sourced from PubChem (CID 160855184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).