(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

C19H11BrClNO3S2 — CID 124770788

IUPAC(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C19H11BrClNO3S2/c20-9-3-6-12-11(7-9)13-14(18(23)25-12)15(8-1-4-10(21)5-2-8)26-17-16(13)27-19(24)22-17/h1-7,13-15H,(H,22,24)/t13-,14+,15-/m0/s1
InChIKeyGOJZXZLIRGABBS-ZNMIVQPWSA-N
MW480.79 g/mol
LogP5.37
Rot. Bonds1

About (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione (PubChem CID 124770788) has the molecular formula C19H11BrClNO3S2 and a molecular weight of 480.79 g/mol. Its IUPAC name is (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione.

Molecular Properties

Compound Name(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
PubChem CID124770788
Molecular FormulaC19H11BrClNO3S2
Molecular Weight480.79 g/mol
Exact Mass478.91
IUPAC Name(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C19H11BrClNO3S2/c20-9-3-6-12-11(7-9)13-14(18(23)25-12)15(8-1-4-10(21)5-2-8)26-17-16(13)27-19(24)22-17/h1-7,13-15H,(H,22,24)/t13-,14+,15-/m0/s1
InChIKeyGOJZXZLIRGABBS-ZNMIVQPWSA-N
XLogP5.37
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione with MolForge

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Related Compounds

(1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 98308481
(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
CID 6988867
(1R,2R,4R,5R,6R,15R,22S)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142058
(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide
CID 98151008
(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 92905198
(1R,10S,11S)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 11888093
(1R,10S,11R)-4,6-dibromo-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 1188147
(1R,2R,4S,5S,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144509
(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144510
8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849940
(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78580279

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?
The IUPAC name of (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione (CID 124770788) is (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione.
What is the SMILES notation for (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?
The canonical SMILES for (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione is O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?
The InChIKey is GOJZXZLIRGABBS-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H11BrClNO3S2/c20-9-3-6-12-11(7-9)13-14(18(23)25-12)15(8-1-4-10(21)5-2-8)26-17-16(13)27-19(24)22-17/h1-7,13-15H,(H,22,24)/t13-,14+,15-/m0/s1.
What are the key properties of (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?
(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione has a molecular weight of 480.79 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione is sourced from PubChem (CID 124770788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).