N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H20FN5O2 — CID 126492036

IUPACN-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ncccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C24H20FN5O2/c25-19-5-3-12-26-23(19)28-24(31)22-16-29(20-6-1-2-7-21(20)32-22)15-17-8-10-18(11-9-17)30-14-4-13-27-30/h1-14,22H,15-16H2,(H,26,28,31)
InChIKeyOMFFXCWBRGWFBW-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.81
Rot. Bonds5

About N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126492036) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126492036
Molecular FormulaC24H20FN5O2
Molecular Weight429.46 g/mol
Exact Mass429.16
IUPAC NameN-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ncccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C24H20FN5O2/c25-19-5-3-12-26-23(19)28-24(31)22-16-29(20-6-1-2-7-21(20)32-22)15-17-8-10-18(11-9-17)30-14-4-13-27-30/h1-14,22H,15-16H2,(H,26,28,31)
InChIKeyOMFFXCWBRGWFBW-UHFFFAOYSA-N
XLogP3.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126492036) is N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ncccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OMFFXCWBRGWFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2/c25-19-5-3-12-26-23(19)28-24(31)22-16-29(20-6-1-2-7-21(20)32-22)15-17-8-10-18(11-9-17)30-14-4-13-27-30/h1-14,22H,15-16H2,(H,26,28,31).
What are the key properties of N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126492036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).