[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid

C15H19BrFN3O4S — CID 118173021

IUPAC[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
SMILESCN1C[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H19BrFN3O4S/c1-14(2)12(18-13(21)22)19-15(3,8-20(4)25(14,23)24)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyFMYAIMKRKBLWTE-HNNXBMFYSA-N
MW436.30 g/mol
LogP2.52
Rot. Bonds1

About [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid

[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid (PubChem CID 118173021) has the molecular formula C15H19BrFN3O4S and a molecular weight of 436.30 g/mol. Its IUPAC name is [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
PubChem CID118173021
Molecular FormulaC15H19BrFN3O4S
Molecular Weight436.30 g/mol
Exact Mass435.03
IUPAC Name[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
SMILESCN1C[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)O)C(C)(C)S1(=O)=O
InChIInChI=1S/C15H19BrFN3O4S/c1-14(2)12(18-13(21)22)19-15(3,8-20(4)25(14,23)24)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyFMYAIMKRKBLWTE-HNNXBMFYSA-N
XLogP2.52
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
The IUPAC name of [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid (CID 118173021) is [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid.
What is the SMILES notation for [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
The canonical SMILES for [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid is CN1C[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)O)C(C)(C)S1(=O)=O.
What is the InChIKey of [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
The InChIKey is FMYAIMKRKBLWTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19BrFN3O4S/c1-14(2)12(18-13(21)22)19-15(3,8-20(4)25(14,23)24)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid?
[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid has a molecular weight of 436.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid is sourced from PubChem (CID 118173021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).