tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C21H25BrClN3O3 — CID 138721675

IUPACtert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCc1c(Br)c(Cl)cc2c3c(cnc12)OC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C21H25BrClN3O3/c1-11-8-26-13(9-25(11)20(27)29-21(3,4)5)10-28-16-7-24-18-12(2)17(22)15(23)6-14(18)19(16)26/h6-7,11,13H,8-10H2,1-5H3/t11-,13-/m1/s1
InChIKeyHRCBHBLYMVNZMP-DGCLKSJQSA-N
MW482.81 g/mol
LogP5.17
Rot. Bonds

About tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 138721675) has the molecular formula C21H25BrClN3O3 and a molecular weight of 482.81 g/mol. Its IUPAC name is tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721675
Molecular FormulaC21H25BrClN3O3
Molecular Weight482.81 g/mol
Exact Mass481.08
IUPAC Nametert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCc1c(Br)c(Cl)cc2c3c(cnc12)OC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C21H25BrClN3O3/c1-11-8-26-13(9-25(11)20(27)29-21(3,4)5)10-28-16-7-24-18-12(2)17(22)15(23)6-14(18)19(16)26/h6-7,11,13H,8-10H2,1-5H3/t11-,13-/m1/s1
InChIKeyHRCBHBLYMVNZMP-DGCLKSJQSA-N
XLogP5.17
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate with MolForge

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Related Compounds

(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
CID 138678872
tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-8-oxo-9-(trideuteriomethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166463263
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 174038773
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507420
tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 164596934
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507278
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 138721675) is tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is Cc1c(Br)c(Cl)cc2c3c(cnc12)OC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.
What is the InChIKey of tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The InChIKey is HRCBHBLYMVNZMP-DGCLKSJQSA-N. The full InChI is InChI=1S/C21H25BrClN3O3/c1-11-8-26-13(9-25(11)20(27)29-21(3,4)5)10-28-16-7-24-18-12(2)17(22)15(23)6-14(18)19(16)26/h6-7,11,13H,8-10H2,1-5H3/t11-,13-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 482.81 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 138721675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).