[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate

C26H27N3O5 — CID 174512437

IUPAC[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate
SMILESCc1ccc(N2CCOc3c(C(=O)NOC(=O)c4ccccc4OCC(C)C)cccc32)nc1
InChIInChI=1S/C26H27N3O5/c1-17(2)16-33-22-10-5-4-7-19(22)26(31)34-28-25(30)20-8-6-9-21-24(20)32-14-13-29(21)23-12-11-18(3)15-27-23/h4-12,15,17H,13-14,16H2,1-3H3,(H,28,30)
InChIKeySHKKWMXGOGAQFU-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.46
Rot. Bonds6

About [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate

[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate (PubChem CID 174512437) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate
PubChem CID174512437
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate
SMILESCc1ccc(N2CCOc3c(C(=O)NOC(=O)c4ccccc4OCC(C)C)cccc32)nc1
InChIInChI=1S/C26H27N3O5/c1-17(2)16-33-22-10-5-4-7-19(22)26(31)34-28-25(30)20-8-6-9-21-24(20)32-14-13-29(21)23-12-11-18(3)15-27-23/h4-12,15,17H,13-14,16H2,1-3H3,(H,28,30)
InChIKeySHKKWMXGOGAQFU-UHFFFAOYSA-N
XLogP4.46
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

N-(3-ethoxy-4-methylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11625568
4-(5-methyl-2-pyridinyl)-N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11596544
N-(4-ethoxy-3-fluorophenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11567678
N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601001
N-(4-tert-butylpiperidin-1-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600983
4-(5-methyl-2-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600855
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662677
N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600935
N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide;methanol
CID 143166416
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
N-[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11627056
N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600859

Frequently Asked Questions

What is the IUPAC name of [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate?
The IUPAC name of [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate (CID 174512437) is [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate.
What is the SMILES notation for [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate?
The canonical SMILES for [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate is Cc1ccc(N2CCOc3c(C(=O)NOC(=O)c4ccccc4OCC(C)C)cccc32)nc1.
What is the InChIKey of [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate?
The InChIKey is SHKKWMXGOGAQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17(2)16-33-22-10-5-4-7-19(22)26(31)34-28-25(30)20-8-6-9-21-24(20)32-14-13-29(21)23-12-11-18(3)15-27-23/h4-12,15,17H,13-14,16H2,1-3H3,(H,28,30).
What are the key properties of [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate?
[[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate has a molecular weight of 461.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]amino] 2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 174512437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).