tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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

C20H21BrClFN4O3 — CID 164943314

IUPACtert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1COc3cc(Br)c(F)c4nc(Cl)nc(c34)N1C2
InChIInChI=1S/C20H21BrClFN4O3/c1-20(2,3)30-19(28)27-9-4-5-11(27)12-8-29-13-6-10(21)15(23)16-14(13)17(26(12)7-9)25-18(22)24-16/h6,9,11-12H,4-5,7-8H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyVPPFEWKQWUDTCE-ADEWGFFLSA-N
MW499.77 g/mol
LogP4.53
Rot. Bonds

About tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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

tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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 (PubChem CID 164943314) has the molecular formula C20H21BrClFN4O3 and a molecular weight of 499.77 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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
PubChem CID164943314
Molecular FormulaC20H21BrClFN4O3
Molecular Weight499.77 g/mol
Exact Mass498.05
IUPAC Nametert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1COc3cc(Br)c(F)c4nc(Cl)nc(c34)N1C2
InChIInChI=1S/C20H21BrClFN4O3/c1-20(2,3)30-19(28)27-9-4-5-11(27)12-8-29-13-6-10(21)15(23)16-14(13)17(26(12)7-9)25-18(22)24-16/h6,9,11-12H,4-5,7-8H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyVPPFEWKQWUDTCE-ADEWGFFLSA-N
XLogP4.53
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.77
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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 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 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
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 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
tert-butyl (7S)-12-bromo-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 146251053
tert-butyl (4R,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 146251055
tert-butyl N-[(2R)-1-(7-bromo-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)propan-2-yl]-N-methylcarbamate
CID 146251058
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
4-(4-Benzyl-3-methylpiperazin-1-yl)-7-bromo-5-ethoxy-8-fluoroquinazoline
CID 146251140

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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?
The IUPAC name of tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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 164943314) is tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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.
What is the SMILES notation for tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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?
The canonical SMILES for tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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 is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1COc3cc(Br)c(F)c4nc(Cl)nc(c34)N1C2.
What is the InChIKey of tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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?
The InChIKey is VPPFEWKQWUDTCE-ADEWGFFLSA-N. The full InChI is InChI=1S/C20H21BrClFN4O3/c1-20(2,3)30-19(28)27-9-4-5-11(27)12-8-29-13-6-10(21)15(23)16-14(13)17(26(12)7-9)25-18(22)24-16/h6,9,11-12H,4-5,7-8H2,1-3H3/t9-,11+,12-/m1/s1.
What are the key properties of tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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?
tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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 has a molecular weight of 499.77 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8S)-13-bromo-17-chloro-14-fluoro-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 is sourced from PubChem (CID 164943314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).