4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide

C22H25N3O5 — CID 126645580

IUPAC4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide
SMILESO=C(NO)c1ccc2c(c1)OC(C(=O)NC1CCOCC1)CN2Cc1ccccc1
InChIInChI=1S/C22H25N3O5/c26-21(24-28)16-6-7-18-19(12-16)30-20(22(27)23-17-8-10-29-11-9-17)14-25(18)13-15-4-2-1-3-5-15/h1-7,12,17,20,28H,8-11,13-14H2,(H,23,27)(H,24,26)
InChIKeyTWPTZVVHKNBXCW-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.87
Rot. Bonds5

About 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide

4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide (PubChem CID 126645580) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide.

Molecular Properties

Compound Name4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide
PubChem CID126645580
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide
SMILESO=C(NO)c1ccc2c(c1)OC(C(=O)NC1CCOCC1)CN2Cc1ccccc1
InChIInChI=1S/C22H25N3O5/c26-21(24-28)16-6-7-18-19(12-16)30-20(22(27)23-17-8-10-29-11-9-17)14-25(18)13-15-4-2-1-3-5-15/h1-7,12,17,20,28H,8-11,13-14H2,(H,23,27)(H,24,26)
InChIKeyTWPTZVVHKNBXCW-UHFFFAOYSA-N
XLogP1.87
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
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'}

Analyze 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide with MolForge

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Related Compounds

6-N-hydroxy-4-methyl-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,6-dicarboxamide;hydrochloride
CID 137355982
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94143734
3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124141
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
8-N-hydroxy-2-N,2-N-dimethyl-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-2,8-dicarboxamide
CID 122440241
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
4-benzyl-N-cyclopentyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876228
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide?
The IUPAC name of 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide (CID 126645580) is 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide.
What is the SMILES notation for 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide?
The canonical SMILES for 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide is O=C(NO)c1ccc2c(c1)OC(C(=O)NC1CCOCC1)CN2Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide?
The InChIKey is TWPTZVVHKNBXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-21(24-28)16-6-7-18-19(12-16)30-20(22(27)23-17-8-10-29-11-9-17)14-25(18)13-15-4-2-1-3-5-15/h1-7,12,17,20,28H,8-11,13-14H2,(H,23,27)(H,24,26).
What are the key properties of 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide?
4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-N-hydroxy-2-N-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazine-2,7-dicarboxamide is sourced from PubChem (CID 126645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).