(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one

C36H44ClF2N3O5S — CID 154614768

IUPAC(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
SMILESC[C@@H]1[C@@H](C)CCC[C@H](C(=O)N2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C36H44ClF2N3O5S/c1-22-5-3-7-29(34(44)42-19-36(38,39)20-42)28-11-8-26(28)17-41-18-35(14-4-6-24-15-27(37)10-12-30(24)35)21-47-32-13-9-25(16-31(32)41)33(43)40-48(45,46)23(22)2/h9-10,12-13,15-16,22-23,26,28-29H,3-8,11,14,17-21H2,1-2H3,(H,40,43)/t22-,23+,26-,28+,29-,35-/m0/s1
InChIKeyIUJHLNNVDAROKQ-IHKYTIMDSA-N
MW704.28 g/mol
LogP6.20
Rot. Bonds1

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 154614768) has the molecular formula C36H44ClF2N3O5S and a molecular weight of 704.28 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
PubChem CID154614768
Molecular FormulaC36H44ClF2N3O5S
Molecular Weight704.28 g/mol
Exact Mass703.27
IUPAC Name(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
SMILESC[C@@H]1[C@@H](C)CCC[C@H](C(=O)N2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C36H44ClF2N3O5S/c1-22-5-3-7-29(34(44)42-19-36(38,39)20-42)28-11-8-26(28)17-41-18-35(14-4-6-24-15-27(37)10-12-30(24)35)21-47-32-13-9-25(16-31(32)41)33(43)40-48(45,46)23(22)2/h9-10,12-13,15-16,22-23,26,28-29H,3-8,11,14,17-21H2,1-2H3,(H,40,43)/t22-,23+,26-,28+,29-,35-/m0/s1
InChIKeyIUJHLNNVDAROKQ-IHKYTIMDSA-N
XLogP6.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.28
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one with MolForge

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Related Compounds

(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159590750
(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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-16(25),17,19(24)-triene]-15'-one
CID 142537880
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine
CID 162091266
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 154614732
(3'R,4S,6'R,7'R,11'S,12'R)-7'-acetyl-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159853028
(7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 155042392
bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-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-16(25),17,19(24)-triene]-15'-one
CID 159783038
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(S)-hydroxy-(4-methylpiperazin-1-yl)methyl]-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-16(25),17,19(24)-triene]-15'-one
CID 154614710
(3'R,4S,6'R,7'R,11'S,12'R)-7'-[(3aS,6aR)-5-acetyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one
CID 155640427
(3'R,4S,6'R,7'S,9'E,12'S,13'R)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one;(3'R,4S,6'R,7'S,9'E,12'S,13'S)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 159052668
(7'R)-7-chloro-7'-(methoxymethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 142537833
(3'R,4S,6'R,7'S,11'S,12'R)-7'-[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one
CID 155640446

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one (CID 154614768) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one is C[C@@H]1[C@@H](C)CCC[C@H](C(=O)N2CC(F)(F)C2)[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'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
The InChIKey is IUJHLNNVDAROKQ-IHKYTIMDSA-N. The full InChI is InChI=1S/C36H44ClF2N3O5S/c1-22-5-3-7-29(34(44)42-19-36(38,39)20-42)28-11-8-26(28)17-41-18-35(14-4-6-24-15-27(37)10-12-30(24)35)21-47-32-13-9-25(16-31(32)41)33(43)40-48(45,46)23(22)2/h9-10,12-13,15-16,22-23,26,28-29H,3-8,11,14,17-21H2,1-2H3,(H,40,43)/t22-,23+,26-,28+,29-,35-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one?
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 704.28 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(3,3-difluoroazetidine-1-carbonyl)-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 154614768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).