(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C37H41ClFN3O5S — CID 140924423

IUPAC(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
SMILESC[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ncccc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C37H41ClFN3O5S/c1-23-6-3-16-37(44,34-31(39)8-5-17-40-34)30-12-9-27(30)20-42-21-36(15-4-7-25-18-28(38)11-13-29(25)36)22-47-33-14-10-26(19-32(33)42)35(43)41-48(45,46)24(23)2/h3,5,8,10-11,13-14,16-19,23-24,27,30,44H,4,6-7,9,12,15,20-22H2,1-2H3,(H,41,43)/b16-3+/t23-,24+,27-,30+,36-,37+/m0/s1
InChIKeySWCCBZNQKDMDNV-TWOZKBROSA-N
MW694.27 g/mol
LogP6.31
Rot. Bonds1

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 140924423) has the molecular formula C37H41ClFN3O5S and a molecular weight of 694.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
PubChem CID140924423
Molecular FormulaC37H41ClFN3O5S
Molecular Weight694.27 g/mol
Exact Mass693.24
IUPAC Name(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
SMILESC[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ncccc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C37H41ClFN3O5S/c1-23-6-3-16-37(44,34-31(39)8-5-17-40-34)30-12-9-27(30)20-42-21-36(15-4-7-25-18-28(38)11-13-29(25)36)22-47-33-14-10-26(19-32(33)42)35(43)41-48(45,46)24(23)2/h3,5,8,10-11,13-14,16-19,23-24,27,30,44H,4,6-7,9,12,15,20-22H2,1-2H3,(H,41,43)/b16-3+/t23-,24+,27-,30+,36-,37+/m0/s1
InChIKeySWCCBZNQKDMDNV-TWOZKBROSA-N
XLogP6.31
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.27
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 140924423) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C[C@@H]1[C@@H](C)C/C=C/[C@](O)(c2ncccc2F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
The InChIKey is SWCCBZNQKDMDNV-TWOZKBROSA-N. The full InChI is InChI=1S/C37H41ClFN3O5S/c1-23-6-3-16-37(44,34-31(39)8-5-17-40-34)30-12-9-27(30)20-42-21-36(15-4-7-25-18-28(38)11-13-29(25)36)22-47-33-14-10-26(19-32(33)42)35(43)41-48(45,46)24(23)2/h3,5,8,10-11,13-14,16-19,23-24,27,30,44H,4,6-7,9,12,15,20-22H2,1-2H3,(H,41,43)/b16-3+/t23-,24+,27-,30+,36-,37+/m0/s1.
What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 694.27 g/mol, XLogP of 6.31, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(3-fluoro-2-pyridinyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 140924423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).