N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C24H18N4O3 — CID 126674524

IUPACN-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESN#CCc1ccc(NC(=O)N2CCOc3cc(Oc4ccc(C#N)cc4)ccc32)cc1
InChIInChI=1S/C24H18N4O3/c25-12-11-17-1-5-19(6-2-17)27-24(29)28-13-14-30-23-15-21(9-10-22(23)28)31-20-7-3-18(16-26)4-8-20/h1-10,15H,11,13-14H2,(H,27,29)
InChIKeyMYHSOBXJGXRIPJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.85
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 126674524) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID126674524
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC NameN-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESN#CCc1ccc(NC(=O)N2CCOc3cc(Oc4ccc(C#N)cc4)ccc32)cc1
InChIInChI=1S/C24H18N4O3/c25-12-11-17-1-5-19(6-2-17)27-24(29)28-13-14-30-23-15-21(9-10-22(23)28)31-20-7-3-18(16-26)4-8-20/h1-10,15H,11,13-14H2,(H,27,29)
InChIKeyMYHSOBXJGXRIPJ-UHFFFAOYSA-N
XLogP4.85
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 126674524) is N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is N#CCc1ccc(NC(=O)N2CCOc3cc(Oc4ccc(C#N)cc4)ccc32)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is MYHSOBXJGXRIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-12-11-17-1-5-19(6-2-17)27-24(29)28-13-14-30-23-15-21(9-10-22(23)28)31-20-7-3-18(16-26)4-8-20/h1-10,15H,11,13-14H2,(H,27,29).
What are the key properties of N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-7-(4-cyanophenoxy)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 126674524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).