(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H19ClN2O5 — CID 40746978

IUPAC(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C26H19ClN2O5/c1-2-34-14-11-12-19(20(13-14)29(32)33)28-24(30)22-21-15-7-3-5-9-17(15)26(27,23(22)25(28)31)18-10-6-4-8-16(18)21/h3-13,21-23H,2H2,1H3/t21?,22-,23-,26?/m1/s1
InChIKeyZOBDWJWOXOOQBT-QQNJPBSNSA-N
MW474.90 g/mol
LogP4.74
Rot. Bonds4

About (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 40746978) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID40746978
Molecular FormulaC26H19ClN2O5
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Name(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C26H19ClN2O5/c1-2-34-14-11-12-19(20(13-14)29(32)33)28-24(30)22-21-15-7-3-5-9-17(15)26(27,23(22)25(28)31)18-10-6-4-8-16(18)21/h3-13,21-23H,2H2,1H3/t21?,22-,23-,26?/m1/s1
InChIKeyZOBDWJWOXOOQBT-QQNJPBSNSA-N
XLogP4.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 30024012
(15R,19S)-17-(4-chloro-2-nitrophenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40843937
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40653466
17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3823254
(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874593
(15S,19R)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874594
(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7065718
(15S,19R)-17-(4-fluoro-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126373041
(15S,19R)-1-acetyl-17-(4-methyl-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40932725
(15S,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919523
(15R,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919521

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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 (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 40746978) is (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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 (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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 (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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 ZOBDWJWOXOOQBT-QQNJPBSNSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c1-2-34-14-11-12-19(20(13-14)29(32)33)28-24(30)22-21-15-7-3-5-9-17(15)26(27,23(22)25(28)31)18-10-6-4-8-16(18)21/h3-13,21-23H,2H2,1H3/t21?,22-,23-,26?/m1/s1.
What are the key properties of (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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 474.90 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-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 40746978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).