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

C25H27FN4O3 — CID 171841063

IUPAC(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4CCCCCNC4)c(F)c3)cc21
InChIInChI=1S/C25H27FN4O3/c1-30-22-13-17(8-9-23(22)33-25(30)32)16-6-7-18(21(26)12-16)11-20(14-27)29-24(31)19-5-3-2-4-10-28-15-19/h6-9,12-13,19-20,28H,2-5,10-11,15H2,1H3,(H,29,31)/t19-,20-/m0/s1
InChIKeyHPEROLLRRNWRDW-PMACEKPBSA-N
MW450.51 g/mol
LogP3.27
Rot. Bonds5

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

(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide (PubChem CID 171841063) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide
PubChem CID171841063
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4CCCCCNC4)c(F)c3)cc21
InChIInChI=1S/C25H27FN4O3/c1-30-22-13-17(8-9-23(22)33-25(30)32)16-6-7-18(21(26)12-16)11-20(14-27)29-24(31)19-5-3-2-4-10-28-15-19/h6-9,12-13,19-20,28H,2-5,10-11,15H2,1H3,(H,29,31)/t19-,20-/m0/s1
InChIKeyHPEROLLRRNWRDW-PMACEKPBSA-N
XLogP3.27
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide (CID 171841063) is (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4CCCCCNC4)c(F)c3)cc21.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide?
The InChIKey is HPEROLLRRNWRDW-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-30-22-13-17(8-9-23(22)33-25(30)32)16-6-7-18(21(26)12-16)11-20(14-27)29-24(31)19-5-3-2-4-10-28-15-19/h6-9,12-13,19-20,28H,2-5,10-11,15H2,1H3,(H,29,31)/t19-,20-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azocane-3-carboxamide is sourced from PubChem (CID 171841063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).