(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C21H30BN3O4 — CID 177200778

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCC1(C)OB(c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc2)OC1(C)C
InChIInChI=1S/C21H30BN3O4/c1-20(2)21(3,4)29-22(28-20)16-8-6-15(7-9-16)12-17(13-23)25-19(26)18-14-24-10-5-11-27-18/h6-9,17-18,24H,5,10-12,14H2,1-4H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyODNTWQICRMDMFC-ROUUACIJSA-N
MW399.30 g/mol
LogP0.92
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 177200778) has the molecular formula C21H30BN3O4 and a molecular weight of 399.30 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID177200778
Molecular FormulaC21H30BN3O4
Molecular Weight399.30 g/mol
Exact Mass399.23
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCC1(C)OB(c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc2)OC1(C)C
InChIInChI=1S/C21H30BN3O4/c1-20(2)21(3,4)29-22(28-20)16-8-6-15(7-9-16)12-17(13-23)25-19(26)18-14-24-10-5-11-27-18/h6-9,17-18,24H,5,10-12,14H2,1-4H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyODNTWQICRMDMFC-ROUUACIJSA-N
XLogP0.92
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175075829
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 175564473
(2S)-N-[(1S)-1-cyano-2-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171048777
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170029947
N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 170279335
(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518177
(2S)-N-[1-cyano-2-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175079444
(2S)-N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518190
(2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170028452
(2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170031703

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 177200778) is (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CC1(C)OB(c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc2)OC1(C)C.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is ODNTWQICRMDMFC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30BN3O4/c1-20(2)21(3,4)29-22(28-20)16-8-6-15(7-9-16)12-17(13-23)25-19(26)18-14-24-10-5-11-27-18/h6-9,17-18,24H,5,10-12,14H2,1-4H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 399.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 177200778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).