4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide

C18H21BrN4O4 — CID 2538583

IUPAC4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(Br)cc1)C2=O
InChIInChI=1S/C18H21BrN4O4/c1-11-4-2-3-9-18(11)16(26)23(17(27)20-18)10-14(24)21-22-15(25)12-5-7-13(19)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,20,27)(H,21,24)(H,22,25)/t11-,18-/m1/s1
InChIKeyZXPBOVROVPLHLV-ADLMAVQZSA-N
MW437.29 g/mol
LogP1.71
Rot. Bonds3

About 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide

4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide (PubChem CID 2538583) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide
PubChem CID2538583
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Name4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(Br)cc1)C2=O
InChIInChI=1S/C18H21BrN4O4/c1-11-4-2-3-9-18(11)16(26)23(17(27)20-18)10-14(24)21-22-15(25)12-5-7-13(19)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,20,27)(H,21,24)(H,22,25)/t11-,18-/m1/s1
InChIKeyZXPBOVROVPLHLV-ADLMAVQZSA-N
XLogP1.71
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-bromophenyl)propyl]-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 129419325
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 3970224
N-(4-acetylphenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2585170
N-(4-acetylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2585168
N-(2-bromophenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703598
3-methyl-N'-[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1-benzofuran-2-carbohydrazide
CID 46652794
2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 7265087
methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 7639907
(5R,6R)-3-[2-(3-bromophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181755
(5S,6R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680984
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
CID 2106917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide (CID 2538583) is 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide is C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(Br)cc1)C2=O.
What is the InChIKey of 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide?
The InChIKey is ZXPBOVROVPLHLV-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-11-4-2-3-9-18(11)16(26)23(17(27)20-18)10-14(24)21-22-15(25)12-5-7-13(19)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,20,27)(H,21,24)(H,22,25)/t11-,18-/m1/s1.
What are the key properties of 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide?
4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide has a molecular weight of 437.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 2538583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).