(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

C27H30F2N2O4 — CID 67269792

IUPAC(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
SMILESC[C@@]12Cc3cnn(-c4ccc(F)cc4F)c3C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)O
InChIInChI=1S/C27H30F2N2O4/c1-25-11-14-13-30-31(20-6-4-16(28)10-19(20)29)21(14)9-15(25)3-5-17-18-7-8-27(35,24(33)34)26(18,2)12-22(32)23(17)25/h4,6,9-10,13,17-18,22-23,32,35H,3,5,7-8,11-12H2,1-2H3,(H,33,34)/t17-,18-,22-,23+,25-,26-,27-/m1/s1
InChIKeyYQCSLFRKAXXTMK-ASLPNSELSA-N
MW484.54 g/mol
LogP4.12
Rot. Bonds2

About (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

(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 (PubChem CID 67269792) has the molecular formula C27H30F2N2O4 and a molecular weight of 484.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67269792
Molecular FormulaC27H30F2N2O4
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Name(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
SMILESC[C@@]12Cc3cnn(-c4ccc(F)cc4F)c3C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)O
InChIInChI=1S/C27H30F2N2O4/c1-25-11-14-13-30-31(20-6-4-16(28)10-19(20)29)21(14)9-15(25)3-5-17-18-7-8-27(35,24(33)34)26(18,2)12-22(32)23(17)25/h4,6,9-10,13,17-18,22-23,32,35H,3,5,7-8,11-12H2,1-2H3,(H,33,34)/t17-,18-,22-,23+,25-,26-,27-/m1/s1
InChIKeyYQCSLFRKAXXTMK-ASLPNSELSA-N
XLogP4.12
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-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 70844809
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
CID 163851147
CID 163851147
1-[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 75304705
[(1S,2R,13S,14S,17R,18S)-17-(cyanomethylsulfanylcarbonyl)-7-(2,4-difluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 143784901
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-[(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
(1S,2R,13S,14S,17R,18S,20S)-17-carbamothioyloxy-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89196040
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)-17-(cyclobutanecarbonyloxy)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163689281
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12Cc3cnn(-c4ccc(F)cc4F)c3C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is YQCSLFRKAXXTMK-ASLPNSELSA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-25-11-14-13-30-31(20-6-4-16(28)10-19(20)29)21(14)9-15(25)3-5-17-18-7-8-27(35,24(33)34)26(18,2)12-22(32)23(17)25/h4,6,9-10,13,17-18,22-23,32,35H,3,5,7-8,11-12H2,1-2H3,(H,33,34)/t17-,18-,22-,23+,25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.54 g/mol, XLogP of 4.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67269792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).