7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C27H27FN2O2 — CID 70854032

IUPAC7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCOc2cc(-c3ccc(C4CCCCC4)cc3)ccc21
InChIInChI=1S/C27H27FN2O2/c28-23-8-4-5-9-24(23)29-27(31)30-16-17-32-26-18-22(14-15-25(26)30)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-15,18-19H,1-3,6-7,16-17H2,(H,29,31)
InChIKeyHRVSWWPUJPIIAH-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.97
Rot. Bonds3

About 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 70854032) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID70854032
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCOc2cc(-c3ccc(C4CCCCC4)cc3)ccc21
InChIInChI=1S/C27H27FN2O2/c28-23-8-4-5-9-24(23)29-27(31)30-16-17-32-26-18-22(14-15-25(26)30)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-15,18-19H,1-3,6-7,16-17H2,(H,29,31)
InChIKeyHRVSWWPUJPIIAH-UHFFFAOYSA-N
XLogP6.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 70854032) is 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is O=C(Nc1ccccc1F)N1CCOc2cc(-c3ccc(C4CCCCC4)cc3)ccc21.
What is the InChIKey of 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is HRVSWWPUJPIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2/c28-23-8-4-5-9-24(23)29-27(31)30-16-17-32-26-18-22(14-15-25(26)30)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-15,18-19H,1-3,6-7,16-17H2,(H,29,31).
What are the key properties of 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 430.52 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 70854032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).