2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide

C26H20N2O5 — CID 163138154

IUPAC2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[NH+]([O-])O)C(=O)[C@@H]12
InChIInChI=1S/C26H20N2O5/c1-14(29)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(31)27(24(22)30)19-12-6-7-13-20(19)28(32)33/h2-13,21-23,28,32H,1H3/t21?,22-,23-,26?/m1/s1
InChIKeyITPLAQVCMBRHST-QQNJPBSNSA-N
MW440.46 g/mol
LogP2.23
Rot. Bonds3

About 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide

2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163138154) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
PubChem CID163138154
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[NH+]([O-])O)C(=O)[C@@H]12
InChIInChI=1S/C26H20N2O5/c1-14(29)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(31)27(24(22)30)19-12-6-7-13-20(19)28(32)33/h2-13,21-23,28,32H,1H3/t21?,22-,23-,26?/m1/s1
InChIKeyITPLAQVCMBRHST-QQNJPBSNSA-N
XLogP2.23
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(15S,19R)-1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163135854
(15R,19S)-1-acetyl-17-(2-ethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375172
(15S,19S)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138157
(15R,19R)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138153
(15S,19R)-1-acetyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1276037
(15S,19S)-1-acetyl-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6971819
(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
(15S,19R)-1-acetyl-17-(4-acetylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336949
(15R,19S)-1-acetyl-17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1366912
(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
(15R,19S)-17-(2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1114825
(15S,19S)-1-acetyl-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1380488

Frequently Asked Questions

What is the IUPAC name of 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide (CID 163138154) is 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide is CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[NH+]([O-])O)C(=O)[C@@H]12.
What is the InChIKey of 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is ITPLAQVCMBRHST-QQNJPBSNSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-14(29)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(31)27(24(22)30)19-12-6-7-13-20(19)28(32)33/h2-13,21-23,28,32H,1H3/t21?,22-,23-,26?/m1/s1.
What are the key properties of 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 440.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163138154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).