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

C23H24N4O4 — CID 141456530

IUPAC(2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N4CCCO[C@H](C(N)=O)C4)cc3)cc21
InChIInChI=1S/C23H24N4O4/c1-26-19-12-17(7-8-20(19)31-23(26)29)16-5-3-15(4-6-16)11-18(13-24)27-9-2-10-30-21(14-27)22(25)28/h3-8,12,18,21H,2,9-11,14H2,1H3,(H2,25,28)/t18-,21-/m0/s1
InChIKeyQMMDIOIJZROLCO-RXVVDRJESA-N
MW420.47 g/mol
LogP1.81
Rot. Bonds5

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

(2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 141456530) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID141456530
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name(2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N4CCCO[C@H](C(N)=O)C4)cc3)cc21
InChIInChI=1S/C23H24N4O4/c1-26-19-12-17(7-8-20(19)31-23(26)29)16-5-3-15(4-6-16)11-18(13-24)27-9-2-10-30-21(14-27)22(25)28/h3-8,12,18,21H,2,9-11,14H2,1H3,(H2,25,28)/t18-,21-/m0/s1
InChIKeyQMMDIOIJZROLCO-RXVVDRJESA-N
XLogP1.81
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 141456530) is (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N4CCCO[C@H](C(N)=O)C4)cc3)cc21.
What is the InChIKey of (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is QMMDIOIJZROLCO-RXVVDRJESA-N. The full InChI is InChI=1S/C23H24N4O4/c1-26-19-12-17(7-8-20(19)31-23(26)29)16-5-3-15(4-6-16)11-18(13-24)27-9-2-10-30-21(14-27)22(25)28/h3-8,12,18,21H,2,9-11,14H2,1H3,(H2,25,28)/t18-,21-/m0/s1.
What are the key properties of (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 141456530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).