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

C27H25FN4O3 — CID 123655289

IUPACN-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCOc1ccc(F)cc1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C27H25FN4O3/c28-21-8-12-23(13-9-21)34-17-15-29-27(33)26-19-31(24-4-1-2-5-25(24)35-26)18-20-6-10-22(11-7-20)32-16-3-14-30-32/h1-14,16,26H,15,17-19H2,(H,29,33)
InChIKeyFKMJVEJTSBRSNV-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.97
Rot. Bonds8

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

N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123655289) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123655289
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCOc1ccc(F)cc1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C27H25FN4O3/c28-21-8-12-23(13-9-21)34-17-15-29-27(33)26-19-31(24-4-1-2-5-25(24)35-26)18-20-6-10-22(11-7-20)32-16-3-14-30-32/h1-14,16,26H,15,17-19H2,(H,29,33)
InChIKeyFKMJVEJTSBRSNV-UHFFFAOYSA-N
XLogP3.97
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123655289) is N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCOc1ccc(F)cc1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FKMJVEJTSBRSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-21-8-12-23(13-9-21)34-17-15-29-27(33)26-19-31(24-4-1-2-5-25(24)35-26)18-20-6-10-22(11-7-20)32-16-3-14-30-32/h1-14,16,26H,15,17-19H2,(H,29,33).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123655289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).