N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide

C24H19N3O4 — CID 163160776

IUPACN-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
SMILESO=C1C(C2=Nc3ccccc3N[C@@H](c3cccc([NH+]([O-])O)c3)C2)=C(O)c2ccccc21
InChIInChI=1S/C24H19N3O4/c28-23-16-8-1-2-9-17(16)24(29)22(23)21-13-20(14-6-5-7-15(12-14)27(30)31)25-18-10-3-4-11-19(18)26-21/h1-12,20,25,27-28,30H,13H2/t20-/m1/s1
InChIKeyQWXVRSBSBDNJTK-HXUWFJFHSA-N
MW413.43 g/mol
LogP3.88
Rot. Bonds3

About N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide

N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide (PubChem CID 163160776) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
PubChem CID163160776
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC NameN-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
SMILESO=C1C(C2=Nc3ccccc3N[C@@H](c3cccc([NH+]([O-])O)c3)C2)=C(O)c2ccccc21
InChIInChI=1S/C24H19N3O4/c28-23-16-8-1-2-9-17(16)24(29)22(23)21-13-20(14-6-5-7-15(12-14)27(30)31)25-18-10-3-4-11-19(18)26-21/h1-12,20,25,27-28,30H,13H2/t20-/m1/s1
InChIKeyQWXVRSBSBDNJTK-HXUWFJFHSA-N
XLogP3.88
TPSA109.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[(2S)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160778
3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one
CID 163155265
2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one
CID 163139683
3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163166882
N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
CID 163130069
4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4910551
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
CID 135456417
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide (CID 163160776) is N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide is O=C1C(C2=Nc3ccccc3N[C@@H](c3cccc([NH+]([O-])O)c3)C2)=C(O)c2ccccc21.
What is the InChIKey of N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide?
The InChIKey is QWXVRSBSBDNJTK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-23-16-8-1-2-9-17(16)24(29)22(23)21-13-20(14-6-5-7-15(12-14)27(30)31)25-18-10-3-4-11-19(18)26-21/h1-12,20,25,27-28,30H,13H2/t20-/m1/s1.
What are the key properties of N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide?
N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide has a molecular weight of 413.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide is sourced from PubChem (CID 163160776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).