(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide

C21H29BFNO4S — CID 161148890

IUPAC(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
SMILESCC1=N[C@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C12CCC2
InChIInChI=1S/C21H29BFNO4S/c1-14-21(10-7-11-21)29(25,26)13-20(6,24-14)16-12-15(8-9-17(16)23)22-27-18(2,3)19(4,5)28-22/h8-9,12H,7,10-11,13H2,1-6H3/t20-/m0/s1
InChIKeyITWQZRLTQQHXQN-FQEVSTJZSA-N
MW421.34 g/mol
LogP3.15
Rot. Bonds2

About (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide

(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide (PubChem CID 161148890) has the molecular formula C21H29BFNO4S and a molecular weight of 421.34 g/mol. Its IUPAC name is (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide.

Molecular Properties

Compound Name(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
PubChem CID161148890
Molecular FormulaC21H29BFNO4S
Molecular Weight421.34 g/mol
Exact Mass421.19
IUPAC Name(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
SMILESCC1=N[C@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C12CCC2
InChIInChI=1S/C21H29BFNO4S/c1-14-21(10-7-11-21)29(25,26)13-20(6,24-14)16-12-15(8-9-17(16)23)22-27-18(2,3)19(4,5)28-22/h8-9,12H,7,10-11,13H2,1-6H3/t20-/m0/s1
InChIKeyITWQZRLTQQHXQN-FQEVSTJZSA-N
XLogP3.15
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142379413
(7R)-7-(2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 90024450
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 86715848
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 78101254
(8R)-8-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 159917117
ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate
CID 142379344
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide?
The IUPAC name of (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide (CID 161148890) is (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide.
What is the SMILES notation for (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide?
The canonical SMILES for (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide is CC1=N[C@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C12CCC2.
What is the InChIKey of (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide?
The InChIKey is ITWQZRLTQQHXQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29BFNO4S/c1-14-21(10-7-11-21)29(25,26)13-20(6,24-14)16-12-15(8-9-17(16)23)22-27-18(2,3)19(4,5)28-22/h8-9,12H,7,10-11,13H2,1-6H3/t20-/m0/s1.
What are the key properties of (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide?
(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide has a molecular weight of 421.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide is sourced from PubChem (CID 161148890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).