(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

C34H36FN5O5S2 — CID 88581759

IUPAC(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIInChI=1S/C34H36FN5O5S2/c1-32-15-18-17-37-40(21-6-4-20(35)5-7-21)26(18)13-19(32)3-9-23-24-11-12-34(43,33(24,2)16-27(41)29(23)32)30(42)39-31-38-25-10-8-22(47(36,44)45)14-28(25)46-31/h4-8,10,13-14,17,23-24,27,29,41,43H,3,9,11-12,15-16H2,1-2H3,(H2,36,44,45)(H,38,39,42)/t23?,24?,27?,29?,32?,33?,34-/m0/s1
InChIKeyZPSQPZGIHXHYED-RIXDEBQMSA-N
MW677.82 g/mol
LogP4.79
Rot. Bonds4

About (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (PubChem CID 88581759) has the molecular formula C34H36FN5O5S2 and a molecular weight of 677.82 g/mol. Its IUPAC name is (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

Molecular Properties

Compound Name(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
PubChem CID88581759
Molecular FormulaC34H36FN5O5S2
Molecular Weight677.82 g/mol
Exact Mass677.21
IUPAC Name(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIInChI=1S/C34H36FN5O5S2/c1-32-15-18-17-37-40(21-6-4-20(35)5-7-21)26(18)13-19(32)3-9-23-24-11-12-34(43,33(24,2)16-27(41)29(23)32)30(42)39-31-38-25-10-8-22(47(36,44)45)14-28(25)46-31/h4-8,10,13-14,17,23-24,27,29,41,43H,3,9,11-12,15-16H2,1-2H3,(H2,36,44,45)(H,38,39,42)/t23?,24?,27?,29?,32?,33?,34-/m0/s1
InChIKeyZPSQPZGIHXHYED-RIXDEBQMSA-N
XLogP4.79
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.82
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide with MolForge

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Related Compounds

(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 158446611
N-[1-(1,3-benzothiazol-2-yl)ethyl]-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 77403433
2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 89196018
(2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 157329848
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
(1R,2S,13R,14R,17S,18R,20R)-7-(2,4-difluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 67269792
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
CID 70694011
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 70691968
(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(4-methyl-4,5-dihydro-1,3-thiazole-5-carbonyl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 88591368
1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone
CID 159777550
(13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163560665

Frequently Asked Questions

What is the IUPAC name of (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
The IUPAC name of (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (CID 88581759) is (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.
What is the SMILES notation for (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
The canonical SMILES for (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1.
What is the InChIKey of (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
The InChIKey is ZPSQPZGIHXHYED-RIXDEBQMSA-N. The full InChI is InChI=1S/C34H36FN5O5S2/c1-32-15-18-17-37-40(21-6-4-20(35)5-7-21)26(18)13-19(32)3-9-23-24-11-12-34(43,33(24,2)16-27(41)29(23)32)30(42)39-31-38-25-10-8-22(47(36,44)45)14-28(25)46-31/h4-8,10,13-14,17,23-24,27,29,41,43H,3,9,11-12,15-16H2,1-2H3,(H2,36,44,45)(H,38,39,42)/t23?,24?,27?,29?,32?,33?,34-/m0/s1.
What are the key properties of (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide has a molecular weight of 677.82 g/mol, XLogP of 4.79, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is sourced from PubChem (CID 88581759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).