N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride

C21H22ClN3O4 — CID 126645909

IUPACN-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride
SMILESCN1CC(C(=O)N2CC3(CC3)c3ccccc32)Oc2ccc(C(=O)NO)cc21.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-23-11-18(28-17-7-6-13(10-16(17)23)19(25)22-27)20(26)24-12-21(8-9-21)14-4-2-3-5-15(14)24;/h2-7,10,18,27H,8-9,11-12H2,1H3,(H,22,25);1H
InChIKeyTUHXVCUCGGFMCV-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.50
Rot. Bonds2

About N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride

N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride (PubChem CID 126645909) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride
PubChem CID126645909
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride
SMILESCN1CC(C(=O)N2CC3(CC3)c3ccccc32)Oc2ccc(C(=O)NO)cc21.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-23-11-18(28-17-7-6-13(10-16(17)23)19(25)22-27)20(26)24-12-21(8-9-21)14-4-2-3-5-15(14)24;/h2-7,10,18,27H,8-9,11-12H2,1H3,(H,22,25);1H
InChIKeyTUHXVCUCGGFMCV-UHFFFAOYSA-N
XLogP2.50
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride (CID 126645909) is N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride is CN1CC(C(=O)N2CC3(CC3)c3ccccc32)Oc2ccc(C(=O)NO)cc21.Cl.
What is the InChIKey of N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride?
The InChIKey is TUHXVCUCGGFMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.ClH/c1-23-11-18(28-17-7-6-13(10-16(17)23)19(25)22-27)20(26)24-12-21(8-9-21)14-4-2-3-5-15(14)24;/h2-7,10,18,27H,8-9,11-12H2,1H3,(H,22,25);1H.
What are the key properties of N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride?
N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-methyl-2-(spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 126645909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).