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

C19H21BrClFN4O5S — CID 171756097

IUPACtert-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
SMILESCN1c2nc(S(C)(=O)=O)nc3c(F)c(Br)c(Cl)c(c23)OC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C19H21BrClFN4O5S/c1-19(2,3)31-18(27)26-6-8-9(7-26)30-15-10-14(13(22)11(20)12(15)21)23-17(32(5,28)29)24-16(10)25(8)4/h8-9H,6-7H2,1-5H3
InChIKeyKDXDAEVAVXFRRO-UHFFFAOYSA-N
MW551.82 g/mol
LogP3.40
Rot. Bonds1

About 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

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 (PubChem CID 171756097) has the molecular formula C19H21BrClFN4O5S and a molecular weight of 551.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171756097
Molecular FormulaC19H21BrClFN4O5S
Molecular Weight551.82 g/mol
Exact Mass550.01
IUPAC Nametert-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
SMILESCN1c2nc(S(C)(=O)=O)nc3c(F)c(Br)c(Cl)c(c23)OC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C19H21BrClFN4O5S/c1-19(2,3)31-18(27)26-6-8-9(7-26)30-15-10-14(13(22)11(20)12(15)21)23-17(32(5,28)29)24-16(10)25(8)4/h8-9H,6-7H2,1-5H3
InChIKeyKDXDAEVAVXFRRO-UHFFFAOYSA-N
XLogP3.40
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.82
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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 with MolForge

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Related Compounds

tert-butyl (7S)-12-bromo-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 142468981
tert-butyl (4S,7S)-12-bromo-11-chloro-13-fluoro-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 146250733
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 146250734
tert-butyl N-[2-(7-bromo-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylcarbamate
CID 146251079
tert-butyl (4R,7S)-12-bromo-11-chloro-13-fluoro-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 146251080
tert-butyl (7S)-12-bromo-13-chloro-11-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 146251149
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251155
tert-butyl (4R,7S,8S,9S)-13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 164943172
tert-butyl (7R)-12-bromo-11,16-dichloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 164943261
tert-butyl (4R,7S,8S,9S)-13-bromo-12-chloro-14-fluoro-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 164943308
tert-butyl (7R)-12-bromo-11-chloro-13,16-difluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 164943309
tert-butyl (4R,7S,8S,9S)-13-bromo-12,17-dichloro-14-fluoro-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 164943333

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2nc(S(C)(=O)=O)nc3c(F)c(Br)c(Cl)c(c23)OC2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of 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?
The InChIKey is KDXDAEVAVXFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN4O5S/c1-19(2,3)31-18(27)26-6-8-9(7-26)30-15-10-14(13(22)11(20)12(15)21)23-17(32(5,28)29)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-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?
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 has a molecular weight of 551.82 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171756097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).