tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate

C19H27BrFN3O4S — CID 118191557

IUPACtert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate
SMILESCN1C[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C19H27BrFN3O4S/c1-17(2,3)28-16(25)22-15-18(4,5)29(26,27)24(7)11-19(6,23-15)13-10-12(20)8-9-14(13)21/h8-10H,11H2,1-7H3,(H,22,23,25)/t19-/m0/s1
InChIKeyOPTPWBUVQCLPJR-IBGZPJMESA-N
MW492.41 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate

tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate (PubChem CID 118191557) has the molecular formula C19H27BrFN3O4S and a molecular weight of 492.41 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate
PubChem CID118191557
Molecular FormulaC19H27BrFN3O4S
Molecular Weight492.41 g/mol
Exact Mass491.09
IUPAC Nametert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate
SMILESCN1C[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C19H27BrFN3O4S/c1-17(2,3)28-16(25)22-15-18(4,5)29(26,27)24(7)11-19(6,23-15)13-10-12(20)8-9-14(13)21/h8-10H,11H2,1-7H3,(H,22,23,25)/t19-/m0/s1
InChIKeyOPTPWBUVQCLPJR-IBGZPJMESA-N
XLogP3.78
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate with MolForge

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Related Compounds

3-(5-Bromo-2-fluoro-phenyl)-5-tert-butoxycarbonylamino-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297468
tert-butyl N-[(5R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68109002
tert-butyl N-[(5R)-5-(5-bromo-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111275
tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411207
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715711
tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715716
methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715896
tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate
CID 86715922
tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4lambda6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate
CID 86715944
tert-butyl N-[(7R)-7-(5-bromo-2-fluorophenyl)-2-methoxy-7-methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 117889072
(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
CID 118172623
[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate (CID 118191557) is tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate is CN1C[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.
What is the InChIKey of tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate?
The InChIKey is OPTPWBUVQCLPJR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27BrFN3O4S/c1-17(2,3)28-16(25)22-15-18(4,5)29(26,27)24(7)11-19(6,23-15)13-10-12(20)8-9-14(13)21/h8-10H,11H2,1-7H3,(H,22,23,25)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate?
tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate has a molecular weight of 492.41 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate is sourced from PubChem (CID 118191557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).