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

C24H17BrN2O4 — CID 163135854

IUPAC2-[(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
SMILESO=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[NH+]([O-])O
InChIInChI=1S/C24H17BrN2O4/c25-24-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)24)20-21(24)23(29)26(22(20)28)17-11-5-6-12-18(17)27(30)31/h1-12,19-21,27,30H/t19?,20-,21+,24?/m1/s1
InChIKeyHXJPQWSQWDDTHX-ISQHLFTMSA-N
MW477.31 g/mol
LogP2.99
Rot. Bonds2

About 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

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 (PubChem CID 163135854) has the molecular formula C24H17BrN2O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163135854
Molecular FormulaC24H17BrN2O4
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name2-[(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
SMILESO=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[NH+]([O-])O
InChIInChI=1S/C24H17BrN2O4/c25-24-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)24)20-21(24)23(29)26(22(20)28)17-11-5-6-12-18(17)27(30)31/h1-12,19-21,27,30H/t19?,20-,21+,24?/m1/s1
InChIKeyHXJPQWSQWDDTHX-ISQHLFTMSA-N
XLogP2.99
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(15R,19R)-1,8-dibromo-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 163177124
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
(15S,19S)-1-bromo-17-(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 2272955
(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
(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
(15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41168285
3-[(15R,19S)-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]benzoate
CID 7121567
N-hydroxy-2-[10-[2-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163174534
2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide
CID 163146420
N-hydroxy-4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzeneamine oxide
CID 163168750
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,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]benzoate
CID 7121560
(15R,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-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 163150619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[NH+]([O-])O.
What is the InChIKey of 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?
The InChIKey is HXJPQWSQWDDTHX-ISQHLFTMSA-N. The full InChI is InChI=1S/C24H17BrN2O4/c25-24-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)24)20-21(24)23(29)26(22(20)28)17-11-5-6-12-18(17)27(30)31/h1-12,19-21,27,30H/t19?,20-,21+,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163135854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).