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

C21H23BrClFN4O3 — CID 166463263

IUPACtert-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
SMILES[2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2c2c1cnc1c(F)c(Br)c(Cl)cc21
InChIInChI=1S/C21H23BrClFN4O3/c1-10-8-28-14(9-27(10)20(30)31-21(2,3)4)19(29)26(5)13-7-25-17-11(18(13)28)6-12(23)15(22)16(17)24/h6-7,10,14H,8-9H2,1-5H3/t10-,14-/m1/s1/i5D3
InChIKeyMWNVLRXZVXGDFT-XYLFFCCMSA-N
MW516.81 g/mol
LogP4.58
Rot. Bonds1

About 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

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 (PubChem CID 166463263) has the molecular formula C21H23BrClFN4O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166463263
Molecular FormulaC21H23BrClFN4O3
Molecular Weight516.81 g/mol
Exact Mass515.08
IUPAC Nametert-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
SMILES[2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2c2c1cnc1c(F)c(Br)c(Cl)cc21
InChIInChI=1S/C21H23BrClFN4O3/c1-10-8-28-14(9-27(10)20(30)31-21(2,3)4)19(29)26(5)13-7-25-17-11(18(13)28)6-12(23)15(22)16(17)24/h6-7,10,14H,8-9H2,1-5H3/t10-,14-/m1/s1/i5D3
InChIKeyMWNVLRXZVXGDFT-XYLFFCCMSA-N
XLogP4.58
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-[2-fluoro-6-(7-oxoheptoxy)phenyl]-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166564759
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (7R)-15-bromo-14-chloro-16-fluoro-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138720971
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 (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
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-(2-methylprop-2-enoyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 166148648
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
CID 157132239
tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314755
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2c2c1cnc1c(F)c(Br)c(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is MWNVLRXZVXGDFT-XYLFFCCMSA-N. The full InChI is InChI=1S/C21H23BrClFN4O3/c1-10-8-28-14(9-27(10)20(30)31-21(2,3)4)19(29)26(5)13-7-25-17-11(18(13)28)6-12(23)15(22)16(17)24/h6-7,10,14H,8-9H2,1-5H3/t10-,14-/m1/s1/i5D3.
What are the key properties of 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?
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 has a molecular weight of 516.81 g/mol, XLogP of 4.58, 1 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-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 is sourced from PubChem (CID 166463263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).