4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide

C21H20N4O4 — CID 126645531

IUPAC4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESO=C(NO)c1ccc2c(c1)N(Cc1nc3ccccc3n1CC1CC1)C(=O)CO2
InChIInChI=1S/C21H20N4O4/c26-20-12-29-18-8-7-14(21(27)23-28)9-17(18)25(20)11-19-22-15-3-1-2-4-16(15)24(19)10-13-5-6-13/h1-4,7-9,13,28H,5-6,10-12H2,(H,23,27)
InChIKeyZEFPKLNYYAPRJR-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.49
Rot. Bonds5

About 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide

4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 126645531) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID126645531
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESO=C(NO)c1ccc2c(c1)N(Cc1nc3ccccc3n1CC1CC1)C(=O)CO2
InChIInChI=1S/C21H20N4O4/c26-20-12-29-18-8-7-14(21(27)23-28)9-17(18)25(20)11-19-22-15-3-1-2-4-16(15)24(19)10-13-5-6-13/h1-4,7-9,13,28H,5-6,10-12H2,(H,23,27)
InChIKeyZEFPKLNYYAPRJR-UHFFFAOYSA-N
XLogP2.49
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclobutylmethyl)-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646111
N-hydroxy-3-oxo-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-benzoxazine-6-carboxamide
CID 126645857
N-hydroxy-3-oxo-4-(quinolin-6-ylmethyl)-1,4-benzoxazine-6-carboxamide
CID 126645525
4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126678159
4-[(3-chlorophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645562
4-[(5-chloro-2-phenyl-1,3-thiazol-4-yl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646121
N-hydroxy-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646087
4-[(1-cyanoindolizin-2-yl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645363
N-hydroxy-4-[(6-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645529
4-[(2-fluoro-4-methoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646017
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
4-(cyclobutylmethyl)-6-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 159426283

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide (CID 126645531) is 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide is O=C(NO)c1ccc2c(c1)N(Cc1nc3ccccc3n1CC1CC1)C(=O)CO2.
What is the InChIKey of 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is ZEFPKLNYYAPRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-20-12-29-18-8-7-14(21(27)23-28)9-17(18)25(20)11-19-22-15-3-1-2-4-16(15)24(19)10-13-5-6-13/h1-4,7-9,13,28H,5-6,10-12H2,(H,23,27).
What are the key properties of 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide?
4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 126645531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).