tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate

C19H21BrClFN4O3S — CID 171756046

IUPACtert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC1CN(C(=O)OC(C)(C)C)CC1N2C
InChIInChI=1S/C19H21BrClFN4O3S/c1-19(2,3)29-18(27)26-6-8-9(7-26)28-15-10-14(13(22)11(20)12(15)21)23-17(30-5)24-16(10)25(8)4/h8-9H,6-7H2,1-5H3
InChIKeyYEANNZFVIMPUIJ-UHFFFAOYSA-N
MW519.82 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate

tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate (PubChem CID 171756046) has the molecular formula C19H21BrClFN4O3S and a molecular weight of 519.82 g/mol. Its IUPAC name is tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
PubChem CID171756046
Molecular FormulaC19H21BrClFN4O3S
Molecular Weight519.82 g/mol
Exact Mass518.02
IUPAC Nametert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC1CN(C(=O)OC(C)(C)C)CC1N2C
InChIInChI=1S/C19H21BrClFN4O3S/c1-19(2,3)29-18(27)26-6-8-9(7-26)28-15-10-14(13(22)11(20)12(15)21)23-17(30-5)24-16(10)25(8)4/h8-9H,6-7H2,1-5H3
InChIKeyYEANNZFVIMPUIJ-UHFFFAOYSA-N
XLogP4.72
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.82
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfonyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
CID 171756097
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
CID 176724676
7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176724713
tert-butyl N-[[(12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methyl]carbamate
CID 176724900
tert-butyl N-[3-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)cyclobutyl]carbamate
CID 169181283
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
tert-butyl 3-(7-bromo-8-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
CID 176724809
tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 175612994
tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 177090673
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfanyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 170771598
tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate (CID 171756046) is tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC1CN(C(=O)OC(C)(C)C)CC1N2C.
What is the InChIKey of tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate?
The InChIKey is YEANNZFVIMPUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN4O3S/c1-19(2,3)29-18(27)26-6-8-9(7-26)28-15-10-14(13(22)11(20)12(15)21)23-17(30-5)24-16(10)25(8)4/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate?
tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate has a molecular weight of 519.82 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate is sourced from PubChem (CID 171756046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).