(2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide

C24H23FN4O4 — CID 170754485

IUPAC(2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5COC[C@@H]5N4)c(F)c3)cc21
InChIInChI=1S/C24H23FN4O4/c1-29-21-9-14(4-5-22(21)33-24(29)31)13-2-3-15(18(25)7-13)6-17(10-26)27-23(30)19-8-16-11-32-12-20(16)28-19/h2-5,7,9,16-17,19-20,28H,6,8,11-12H2,1H3,(H,27,30)/t16-,17+,19+,20+/m1/s1
InChIKeyNMIMDHSVZNYZIY-UMGGQSCQSA-N
MW450.47 g/mol
LogP1.87
Rot. Bonds5

About (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide

(2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide (PubChem CID 170754485) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
PubChem CID170754485
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name(2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5COC[C@@H]5N4)c(F)c3)cc21
InChIInChI=1S/C24H23FN4O4/c1-29-21-9-14(4-5-22(21)33-24(29)31)13-2-3-15(18(25)7-13)6-17(10-26)27-23(30)19-8-16-11-32-12-20(16)28-19/h2-5,7,9,16-17,19-20,28H,6,8,11-12H2,1H3,(H,27,30)/t16-,17+,19+,20+/m1/s1
InChIKeyNMIMDHSVZNYZIY-UMGGQSCQSA-N
XLogP1.87
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide (CID 170754485) is (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5COC[C@@H]5N4)c(F)c3)cc21.
What is the InChIKey of (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
The InChIKey is NMIMDHSVZNYZIY-UMGGQSCQSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-29-21-9-14(4-5-22(21)33-24(29)31)13-2-3-15(18(25)7-13)6-17(10-26)27-23(30)19-8-16-11-32-12-20(16)28-19/h2-5,7,9,16-17,19-20,28H,6,8,11-12H2,1H3,(H,27,30)/t16-,17+,19+,20+/m1/s1.
What are the key properties of (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide?
(2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aR)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide is sourced from PubChem (CID 170754485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).