(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione

C26H21F2N3O4S — CID 167027996

IUPAC(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C(C(F)F)/C=C\COc1cccc3c1[C@@H]2c1ccccc1SC3
InChIInChI=1S/C26H21F2N3O4S/c27-25(28)17-7-4-12-35-19-8-3-5-15-13-36-20-9-2-1-6-16(20)22(21(15)19)31-14-29(17)26(34)23-24(33)18(32)10-11-30(23)31/h1-11,17,22,25,33H,12-14H2/b7-4-/t17?,22-/m0/s1
InChIKeyGWVBHJHJCJICDK-MNSYQXPHSA-N
MW509.53 g/mol
LogP3.88
Rot. Bonds1

About (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione

(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione (PubChem CID 167027996) has the molecular formula C26H21F2N3O4S and a molecular weight of 509.53 g/mol. Its IUPAC name is (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione.

Molecular Properties

Compound Name(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
PubChem CID167027996
Molecular FormulaC26H21F2N3O4S
Molecular Weight509.53 g/mol
Exact Mass509.12
IUPAC Name(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C(C(F)F)/C=C\COc1cccc3c1[C@@H]2c1ccccc1SC3
InChIInChI=1S/C26H21F2N3O4S/c27-25(28)17-7-4-12-35-19-8-3-5-15-13-36-20-9-2-1-6-16(20)22(21(15)19)31-14-29(17)26(34)23-24(33)18(32)10-11-30(23)31/h1-11,17,22,25,33H,12-14H2/b7-4-/t17?,22-/m0/s1
InChIKeyGWVBHJHJCJICDK-MNSYQXPHSA-N
XLogP3.88
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione with MolForge

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Related Compounds

(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 147624094
(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane
CID 165026581
(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607651
(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607646
(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002732
(1R,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002722
(1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 164952317
(12E)-18,19-difluoro-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;(12E)-11-ethyl-18,19-difluoro-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione
CID 165025382
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
(2S,11E,13R)-7-fluoro-17-hydroxy-2-phenyl-13-propan-2-yl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;methane
CID 165021072
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368515
3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155419866

Frequently Asked Questions

What is the IUPAC name of (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
The IUPAC name of (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione (CID 167027996) is (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione.
What is the SMILES notation for (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
The canonical SMILES for (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione is O=C1c2c(O)c(=O)ccn2N2CN1C(C(F)F)/C=C\COc1cccc3c1[C@@H]2c1ccccc1SC3.
What is the InChIKey of (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
The InChIKey is GWVBHJHJCJICDK-MNSYQXPHSA-N. The full InChI is InChI=1S/C26H21F2N3O4S/c27-25(28)17-7-4-12-35-19-8-3-5-15-13-36-20-9-2-1-6-16(20)22(21(15)19)31-14-29(17)26(34)23-24(33)18(32)10-11-30(23)31/h1-11,17,22,25,33H,12-14H2/b7-4-/t17?,22-/m0/s1.
What are the key properties of (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione has a molecular weight of 509.53 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione is sourced from PubChem (CID 167027996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).