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

C23H23FN4O4 — CID 170711332

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide
SMILESCOC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CN(C)C1
InChIInChI=1S/C23H23FN4O4/c1-27-12-23(13-27,31-3)21(29)26-17(11-25)8-16-5-4-14(9-18(16)24)15-6-7-20-19(10-15)28(2)22(30)32-20/h4-7,9-10,17H,8,12-13H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyRRGFKMUPAALRPR-KRWDZBQOSA-N
MW438.46 g/mol
LogP1.82
Rot. Bonds6

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

N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide (PubChem CID 170711332) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 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-methoxy-1-methylazetidine-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-methoxy-1-methylazetidine-3-carboxamide
PubChem CID170711332
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide
SMILESCOC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CN(C)C1
InChIInChI=1S/C23H23FN4O4/c1-27-12-23(13-27,31-3)21(29)26-17(11-25)8-16-5-4-14(9-18(16)24)15-6-7-20-19(10-15)28(2)22(30)32-20/h4-7,9-10,17H,8,12-13H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyRRGFKMUPAALRPR-KRWDZBQOSA-N
XLogP1.82
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-methoxy-1-methylazetidine-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-methoxy-1-methylazetidine-3-carboxamide (CID 170711332) is N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxy-1-methylazetidine-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-methoxy-1-methylazetidine-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-methoxy-1-methylazetidine-3-carboxamide is COC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CN(C)C1.
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-methoxy-1-methylazetidine-3-carboxamide?
The InChIKey is RRGFKMUPAALRPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-27-12-23(13-27,31-3)21(29)26-17(11-25)8-16-5-4-14(9-18(16)24)15-6-7-20-19(10-15)28(2)22(30)32-20/h4-7,9-10,17H,8,12-13H2,1-3H3,(H,26,29)/t17-/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-methoxy-1-methylazetidine-3-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-methoxy-1-methylazetidine-3-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 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-methoxy-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 170711332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).