(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C21H19BrN2O3S2 — CID 19251189

IUPAC(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]34)[C@H]21
InChIInChI=1S/C21H19BrN2O3S2/c1-21(2)14-10-7-11(15(14)28-17-16(21)29-20(27)23-17)13-12(10)18(25)24(19(13)26)9-5-3-8(22)4-6-9/h3-6,10-15H,7H2,1-2H3,(H,23,27)/t10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyCZLICJAABSFUQL-PMKSJIGOSA-N
MW491.43 g/mol
LogP4.02
Rot. Bonds1

About (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 19251189) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID19251189
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC Name(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]34)[C@H]21
InChIInChI=1S/C21H19BrN2O3S2/c1-21(2)14-10-7-11(15(14)28-17-16(21)29-20(27)23-17)13-12(10)18(25)24(19(13)26)9-5-3-8(22)4-6-9/h3-6,10-15H,7H2,1-2H3,(H,23,27)/t10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyCZLICJAABSFUQL-PMKSJIGOSA-N
XLogP4.02
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98185922
(1R,2S,10R,11S,12S,16S)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 124711679
(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 98185969
(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 98241543
ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124764040
ethyl 2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98468548
2-[(1S,2R,10S,11S,12R,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(3-methylphenyl)acetamide
CID 98176463
N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide
CID 19251199
2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide
CID 19251211
(1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250467
(1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849266
(1R,2S,9R,10R,11R,12R,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98062919

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19251189) is (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]34)[C@H]21.
What is the InChIKey of (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is CZLICJAABSFUQL-PMKSJIGOSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-21(2)14-10-7-11(15(14)28-17-16(21)29-20(27)23-17)13-12(10)18(25)24(19(13)26)9-5-3-8(22)4-6-9/h3-6,10-15H,7H2,1-2H3,(H,23,27)/t10-,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 491.43 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 19251189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).