(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C24H16ClNO3 — CID 1217273

IUPAC(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C24H16ClNO3/c25-12-9-10-18(27)17(11-12)26-23(28)21-19-13-5-1-2-6-14(13)20(22(21)24(26)29)16-8-4-3-7-15(16)19/h1-11,19-22,27H/t19?,20?,21-,22+
InChIKeyJCVBPWSYZLQWJH-JQBYJRRVSA-N
MW401.85 g/mol
LogP4.44
Rot. Bonds1

About (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1217273) has the molecular formula C24H16ClNO3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1217273
Molecular FormulaC24H16ClNO3
Molecular Weight401.85 g/mol
Exact Mass401.08
IUPAC Name(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1O
InChIInChI=1S/C24H16ClNO3/c25-12-9-10-18(27)17(11-12)26-23(28)21-19-13-5-1-2-6-14(13)20(22(21)24(26)29)16-8-4-3-7-15(16)19/h1-11,19-22,27H/t19?,20?,21-,22+
InChIKeyJCVBPWSYZLQWJH-JQBYJRRVSA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

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CID 100807755
(1S,2S,6S,7S)-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98106931
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
17-(2-fluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 601379
(1S,2R,6S,7S,8R,10R)-4-(5-chloro-2-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715224
(15R,19R)-17-(4-chloro-2-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035833
(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807758
17-(5-chloro-2-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 15997465
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2909959
(15S,19S)-1-acetyl-17-(5-chloro-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1275062
(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 830957

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1217273) is (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1O.
What is the InChIKey of (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is JCVBPWSYZLQWJH-JQBYJRRVSA-N. The full InChI is InChI=1S/C24H16ClNO3/c25-12-9-10-18(27)17(11-12)26-23(28)21-19-13-5-1-2-6-14(13)20(22(21)24(26)29)16-8-4-3-7-15(16)19/h1-11,19-22,27H/t19?,20?,21-,22+.
What are the key properties of (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 401.85 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 1217273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).