(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

C27H21ClN2O4 — CID 102114608

IUPAC(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
SMILESCc1cc(O)c([C@H]2C3=C(NCCN4C(=O)c5ccccc5[C@]24O)c2ccccc2C3=O)cc1Cl
InChIInChI=1S/C27H21ClN2O4/c1-14-12-21(31)18(13-20(14)28)23-22-24(15-6-2-3-7-16(15)25(22)32)29-10-11-30-26(33)17-8-4-5-9-19(17)27(23,30)34/h2-9,12-13,23,29,31,34H,10-11H2,1H3/t23-,27-/m0/s1
InChIKeyRRPHXMJFKYFDQK-HOFKKMOUSA-N
MW472.93 g/mol
LogP3.95
Rot. Bonds1

About (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

(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 (PubChem CID 102114608) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102114608
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name(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
SMILESCc1cc(O)c([C@H]2C3=C(NCCN4C(=O)c5ccccc5[C@]24O)c2ccccc2C3=O)cc1Cl
InChIInChI=1S/C27H21ClN2O4/c1-14-12-21(31)18(13-20(14)28)23-22-24(15-6-2-3-7-16(15)25(22)32)29-10-11-30-26(33)17-8-4-5-9-19(17)27(23,30)34/h2-9,12-13,23,29,31,34H,10-11H2,1H3/t23-,27-/m0/s1
InChIKeyRRPHXMJFKYFDQK-HOFKKMOUSA-N
XLogP3.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one
CID 102597734
(9bS)-9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one
CID 752307
2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
CID 162025224
1-(5-chloro-2-hydroxy-4-methylphenyl)-2H-imidazo[1,5-b]isoindole-3,5-dione
CID 101412583
methyl (4R)-4-(3-chloro-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082375
1,9b-dimethyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 21398427
4-(2-hydroxyphenyl)-1,4-dimethylimidazolidin-2-one
CID 105458761

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)c([C@H]2C3=C(NCCN4C(=O)c5ccccc5[C@]24O)c2ccccc2C3=O)cc1Cl.
What is the InChIKey of (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?
The InChIKey is RRPHXMJFKYFDQK-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-14-12-21(31)18(13-20(14)28)23-22-24(15-6-2-3-7-16(15)25(22)32)29-10-11-30-26(33)17-8-4-5-9-19(17)27(23,30)34/h2-9,12-13,23,29,31,34H,10-11H2,1H3/t23-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.93 g/mol, XLogP of 3.95, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).