(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide

C21H22N6O4 — CID 162738612

IUPAC(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@H](C#N)N4CCCO[C@H](C(N)=O)C4)nn3)cc21
InChIInChI=1S/C21H22N6O4/c1-26-17-9-13(3-6-18(17)31-21(26)29)16-5-4-14(24-25-16)10-15(11-22)27-7-2-8-30-19(12-27)20(23)28/h3-6,9,15,19H,2,7-8,10,12H2,1H3,(H2,23,28)/t15-,19+/m1/s1
InChIKeyJDUIDGHKSVSNEA-BEFAXECRSA-N
MW422.45 g/mol
LogP0.60
Rot. Bonds5

About (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 162738612) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID162738612
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@H](C#N)N4CCCO[C@H](C(N)=O)C4)nn3)cc21
InChIInChI=1S/C21H22N6O4/c1-26-17-9-13(3-6-18(17)31-21(26)29)16-5-4-14(24-25-16)10-15(11-22)27-7-2-8-30-19(12-27)20(23)28/h3-6,9,15,19H,2,7-8,10,12H2,1H3,(H2,23,28)/t15-,19+/m1/s1
InChIKeyJDUIDGHKSVSNEA-BEFAXECRSA-N
XLogP0.60
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide (CID 162738612) is (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@H](C#N)N4CCCO[C@H](C(N)=O)C4)nn3)cc21.
What is the InChIKey of (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is JDUIDGHKSVSNEA-BEFAXECRSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-26-17-9-13(3-6-18(17)31-21(26)29)16-5-4-14(24-25-16)10-15(11-22)27-7-2-8-30-19(12-27)20(23)28/h3-6,9,15,19H,2,7-8,10,12H2,1H3,(H2,23,28)/t15-,19+/m1/s1.
What are the key properties of (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 162738612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).