N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H28N4O3 — CID 118124054

IUPACN-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1)C(C)(C)O
InChIInChI=1S/C24H28N4O3/c1-17(24(2,3)30)26-23(29)22-16-27(20-7-4-5-8-21(20)31-22)15-18-9-11-19(12-10-18)28-14-6-13-25-28/h4-14,17,22,30H,15-16H2,1-3H3,(H,26,29)
InChIKeyBJCIKYWKAYJKGQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.92
Rot. Bonds6

About N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124054) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124054
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1)C(C)(C)O
InChIInChI=1S/C24H28N4O3/c1-17(24(2,3)30)26-23(29)22-16-27(20-7-4-5-8-21(20)31-22)15-18-9-11-19(12-10-18)28-14-6-13-25-28/h4-14,17,22,30H,15-16H2,1-3H3,(H,26,29)
InChIKeyBJCIKYWKAYJKGQ-UHFFFAOYSA-N
XLogP2.92
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124054) is N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1)C(C)(C)O.
What is the InChIKey of N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BJCIKYWKAYJKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(24(2,3)30)26-23(29)22-16-27(20-7-4-5-8-21(20)31-22)15-18-9-11-19(12-10-18)28-14-6-13-25-28/h4-14,17,22,30H,15-16H2,1-3H3,(H,26,29).
What are the key properties of N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutan-2-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).