tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate

C19H22BrFN4O3 — CID 146250806

IUPACtert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(Br)cc(c34)OCCC2C1
InChIInChI=1S/C19H22BrFN4O3/c1-19(2,3)28-18(26)24-5-6-25-11(9-24)4-7-27-13-8-12(20)15(21)16-14(13)17(25)23-10-22-16/h8,10-11H,4-7,9H2,1-3H3
InChIKeyNGKQXJHOGYSUCY-UHFFFAOYSA-N
MW453.31 g/mol
LogP3.74
Rot. Bonds

About tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate

tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate (PubChem CID 146250806) has the molecular formula C19H22BrFN4O3 and a molecular weight of 453.31 g/mol. Its IUPAC name is tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
PubChem CID146250806
Molecular FormulaC19H22BrFN4O3
Molecular Weight453.31 g/mol
Exact Mass452.09
IUPAC Nametert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(Br)cc(c34)OCCC2C1
InChIInChI=1S/C19H22BrFN4O3/c1-19(2,3)28-18(26)24-5-6-25-11(9-24)4-7-27-13-8-12(20)15(21)16-14(13)17(25)23-10-22-16/h8,10-11H,4-7,9H2,1-3H3
InChIKeyNGKQXJHOGYSUCY-UHFFFAOYSA-N
XLogP3.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate with MolForge

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Related Compounds

(4R,7S)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 146250989
Tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 70951391
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 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
(4S,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 146241160
tert-butyl (4S,7S)-12-bromo-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 146250729
7-Bromo-4-(3,4-dimethylpiperazin-1-yl)-8-fluoro-5-methoxyquinazoline
CID 146250730
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
(4R,7R)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 146250778
(4S,7S)-5-benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 146250883
5-Benzyl-13-bromo-12-chloro-14-fluoro-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 146250885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate (CID 146250806) is tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(Br)cc(c34)OCCC2C1.
What is the InChIKey of tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
The InChIKey is NGKQXJHOGYSUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN4O3/c1-19(2,3)28-18(26)24-5-6-25-11(9-24)4-7-27-13-8-12(20)15(21)16-14(13)17(25)23-10-22-16/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate?
tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate has a molecular weight of 453.31 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate is sourced from PubChem (CID 146250806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).