(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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

C31H36ClF3N2O5S — CID 158734171

IUPAC(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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
SMILESO=C1NS(=O)(=O)[C@@H](C(F)(F)F)CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/C31H36ClF3N2O5S/c32-22-9-11-24-19(14-22)4-3-13-30(24)17-37-16-21-7-10-23(21)26(38)5-1-2-6-28(31(33,34)35)43(40,41)36-29(39)20-8-12-27(42-18-30)25(37)15-20/h8-9,11-12,14-15,21,23,26,28,38H,1-7,10,13,16-18H2,(H,36,39)/t21-,23+,26-,28+,30-/m0/s1
InChIKeyBEMJIESAAIBAIU-QUEWIWMCSA-N
MW641.15 g/mol
LogP5.76
Rot. Bonds

About (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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

(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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 (PubChem CID 158734171) has the molecular formula C31H36ClF3N2O5S and a molecular weight of 641.15 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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.

Molecular Properties

Compound Name(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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
PubChem CID158734171
Molecular FormulaC31H36ClF3N2O5S
Molecular Weight641.15 g/mol
Exact Mass640.20
IUPAC Name(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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
SMILESO=C1NS(=O)(=O)[C@@H](C(F)(F)F)CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/C31H36ClF3N2O5S/c32-22-9-11-24-19(14-22)4-3-13-30(24)17-37-16-21-7-10-23(21)26(38)5-1-2-6-28(31(33,34)35)43(40,41)36-29(39)20-8-12-27(42-18-30)25(37)15-20/h8-9,11-12,14-15,21,23,26,28,38H,1-7,10,13,16-18H2,(H,36,39)/t21-,23+,26-,28+,30-/m0/s1
InChIKeyBEMJIESAAIBAIU-QUEWIWMCSA-N
XLogP5.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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 with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
CID 157286919
(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[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 158736304
(3'R,4S,6'R,7'S,11'S)-7-chloro-7'-hydroxy-11'-(hydroxymethyl)-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'R)-7-chloro-7'-hydroxy-11'-(hydroxymethyl)-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 159243297
(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
(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-12'-(2-hydroxypropan-2-yl)-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'S,8'E,12'R)-7-chloro-7'-hydroxy-12'-(2-hydroxypropan-2-yl)-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 158972055
(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen
CID 161144628
(3'R,4S,6'R,7'R,9'R)-7-chloro-7'-hydroxy-9'-methyl-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 161359034
(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
(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
(3'R,4S,6'R,7'S,9'E)-7-chloro-7'-hydroxy-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 157440874
(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-9'-(dimethylamino)-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-16(25),17,19(24)-triene]-15'-one
CID 161384274
(3'R,4S,6'R,7'S,8'Z,11'S,16'R)-7-chloro-7'-hydroxy-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,26'-24-oxa-17λ6-thia-1,18-diazapentacyclo[18.7.2.03,6.011,16.023,28]nonacosa-8,20(29),21,23(28)-tetraene]-19'-one
CID 162455899

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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?
The IUPAC name of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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 158734171) is (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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.
What is the SMILES notation for (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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?
The canonical SMILES for (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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 is O=C1NS(=O)(=O)[C@@H](C(F)(F)F)CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.
What is the InChIKey of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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?
The InChIKey is BEMJIESAAIBAIU-QUEWIWMCSA-N. The full InChI is InChI=1S/C31H36ClF3N2O5S/c32-22-9-11-24-19(14-22)4-3-13-30(24)17-37-16-21-7-10-23(21)26(38)5-1-2-6-28(31(33,34)35)43(40,41)36-29(39)20-8-12-27(42-18-30)25(37)15-20/h8-9,11-12,14-15,21,23,26,28,38H,1-7,10,13,16-18H2,(H,36,39)/t21-,23+,26-,28+,30-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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?
(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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 has a molecular weight of 641.15 g/mol, XLogP of 5.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)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 is sourced from PubChem (CID 158734171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).