(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione

C26H18Cl2N2O4 — CID 102114609

IUPAC(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
SMILESO=C1C2=C(NCCN3C(=O)c4ccccc4[C@@]3(O)[C@@H]2c2cc(Cl)cc(Cl)c2O)c2ccccc21
InChIInChI=1S/C26H18Cl2N2O4/c27-13-11-17(23(31)19(28)12-13)21-20-22(14-5-1-2-6-15(14)24(20)32)29-9-10-30-25(33)16-7-3-4-8-18(16)26(21,30)34/h1-8,11-12,21,29,31,34H,9-10H2/t21-,26-/m1/s1
InChIKeyFLQCAWQCIYWIAK-QFQXNSOFSA-N
MW493.35 g/mol
LogP4.29
Rot. Bonds1

About (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione

(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione (PubChem CID 102114609) has the molecular formula C26H18Cl2N2O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione.

Molecular Properties

Compound Name(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
PubChem CID102114609
Molecular FormulaC26H18Cl2N2O4
Molecular Weight493.35 g/mol
Exact Mass492.06
IUPAC Name(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
SMILESO=C1C2=C(NCCN3C(=O)c4ccccc4[C@@]3(O)[C@@H]2c2cc(Cl)cc(Cl)c2O)c2ccccc21
InChIInChI=1S/C26H18Cl2N2O4/c27-13-11-17(23(31)19(28)12-13)21-20-22(14-5-1-2-6-15(14)24(20)32)29-9-10-30-25(33)16-7-3-4-8-18(16)26(21,30)34/h1-8,11-12,21,29,31,34H,9-10H2/t21-,26-/m1/s1
InChIKeyFLQCAWQCIYWIAK-QFQXNSOFSA-N
XLogP4.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione with MolForge

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Related Compounds

(2S,3R)-2-(5-chloro-2-hydroxy-4-methylphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114608
3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770881
3-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770882
19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71769119
(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71771003
(2R)-2-(3,5-dichloro-2-hydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 41143825
(9bS)-9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one
CID 752307
2-[(3R,5R,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
CID 163176568
(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one
CID 102597734
5-(3,5-dichloro-2-hydroxyphenyl)imidazolidine-2,4-dione
CID 12901633
9b-(3,5-dichlorophenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 14592318
2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
CID 2831073

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
The IUPAC name of (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione (CID 102114609) is (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione.
What is the SMILES notation for (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
The canonical SMILES for (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione is O=C1C2=C(NCCN3C(=O)c4ccccc4[C@@]3(O)[C@@H]2c2cc(Cl)cc(Cl)c2O)c2ccccc21.
What is the InChIKey of (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
The InChIKey is FLQCAWQCIYWIAK-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H18Cl2N2O4/c27-13-11-17(23(31)19(28)12-13)21-20-22(14-5-1-2-6-15(14)24(20)32)29-9-10-30-25(33)16-7-3-4-8-18(16)26(21,30)34/h1-8,11-12,21,29,31,34H,9-10H2/t21-,26-/m1/s1.
What are the key properties of (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione has a molecular weight of 493.35 g/mol, XLogP of 4.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione is sourced from PubChem (CID 102114609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).