(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol

C21H28N2O3 — CID 142644320

IUPAC(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol
SMILESCCCC[C@]1(CC)CNc2cc(O)c(O)cc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C21H28N2O3/c1-3-5-11-21(4-2)14-22-17-13-19(25)18(24)12-16(17)20(23(21)26)15-9-7-6-8-10-15/h6-10,12-13,20,22,24-26H,3-5,11,14H2,1-2H3/t20-,21-/m1/s1
InChIKeyWYQAZPSCRQOZCI-NHCUHLMSSA-N
MW356.47 g/mol
LogP4.64
Rot. Bonds5

About (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol

(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol (PubChem CID 142644320) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol
PubChem CID142644320
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol
SMILESCCCC[C@]1(CC)CNc2cc(O)c(O)cc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C21H28N2O3/c1-3-5-11-21(4-2)14-22-17-13-19(25)18(24)12-16(17)20(23(21)26)15-9-7-6-8-10-15/h6-10,12-13,20,22,24-26H,3-5,11,14H2,1-2H3/t20-,21-/m1/s1
InChIKeyWYQAZPSCRQOZCI-NHCUHLMSSA-N
XLogP4.64
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
CID 67015343
(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
CID 54480020
(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
CID 67466592
(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 146439447
(3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 153171443
(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 164775894
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323
trans-(1S,2S)-1-butyl-2-phenylcyclopropan-1-ol
CID 101173351
2,2-diethyl-3-hydroxy-4-phenyl-4H-1,3-benzoxazine
CID 168876188
(2S,3S,4S,6R)-4-butyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 11903564
5-benzyl-1-butyl-2,2-diethylpiperazine
CID 64850140
(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7233008

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol (CID 142644320) is (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol is CCCC[C@]1(CC)CNc2cc(O)c(O)cc2[C@@H](c2ccccc2)N1O.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol?
The InChIKey is WYQAZPSCRQOZCI-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-5-11-21(4-2)14-22-17-13-19(25)18(24)12-16(17)20(23(21)26)15-9-7-6-8-10-15/h6-10,12-13,20,22,24-26H,3-5,11,14H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol?
(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol has a molecular weight of 356.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol is sourced from PubChem (CID 142644320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).