N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide

C22H21FN4O4 — CID 170711289

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide
SMILESCOC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CNC1
InChIInChI=1S/C22H21FN4O4/c1-27-18-9-14(5-6-19(18)31-21(27)29)13-3-4-15(17(23)8-13)7-16(10-24)26-20(28)22(30-2)11-25-12-22/h3-6,8-9,16,25H,7,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyPCYAELYBACIVCO-INIZCTEOSA-N
MW424.43 g/mol
LogP1.48
Rot. Bonds6

About N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide

N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide (PubChem CID 170711289) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide
PubChem CID170711289
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide
SMILESCOC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CNC1
InChIInChI=1S/C22H21FN4O4/c1-27-18-9-14(5-6-19(18)31-21(27)29)13-3-4-15(17(23)8-13)7-16(10-24)26-20(28)22(30-2)11-25-12-22/h3-6,8-9,16,25H,7,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyPCYAELYBACIVCO-INIZCTEOSA-N
XLogP1.48
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide (CID 170711289) is N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide is COC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CNC1.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide?
The InChIKey is PCYAELYBACIVCO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-27-18-9-14(5-6-19(18)31-21(27)29)13-3-4-15(17(23)8-13)7-16(10-24)26-20(28)22(30-2)11-25-12-22/h3-6,8-9,16,25H,7,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxyazetidine-3-carboxamide is sourced from PubChem (CID 170711289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).