N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide

C24H25N3O4 — CID 66647060

IUPACN-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide
SMILESCN1C(=O)COc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCOCC4)cc3)cc21
InChIInChI=1S/C24H25N3O4/c1-27-21-13-19(6-7-22(21)31-15-23(27)28)17-4-2-16(3-5-17)12-20(14-25)26-24(29)18-8-10-30-11-9-18/h2-7,13,18,20H,8-12,15H2,1H3,(H,26,29)
InChIKeyRSAHAKARERJJPS-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.69
Rot. Bonds5

About N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide

N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 66647060) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID66647060
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide
SMILESCN1C(=O)COc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCOCC4)cc3)cc21
InChIInChI=1S/C24H25N3O4/c1-27-21-13-19(6-7-22(21)31-15-23(27)28)17-4-2-16(3-5-17)12-20(14-25)26-24(29)18-8-10-30-11-9-18/h2-7,13,18,20H,8-12,15H2,1H3,(H,26,29)
InChIKeyRSAHAKARERJJPS-UHFFFAOYSA-N
XLogP2.69
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide (CID 66647060) is N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide is CN1C(=O)COc2ccc(-c3ccc(CC(C#N)NC(=O)C4CCOCC4)cc3)cc21.
What is the InChIKey of N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is RSAHAKARERJJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-27-21-13-19(6-7-22(21)31-15-23(27)28)17-4-2-16(3-5-17)12-20(14-25)26-24(29)18-8-10-30-11-9-18/h2-7,13,18,20H,8-12,15H2,1H3,(H,26,29).
What are the key properties of N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide?
N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).