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

C21H22BrCl2FN4O3 — CID 164943333

IUPACtert-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
SMILESC[C@@H]1Oc2c(Cl)c(Br)c(F)c3nc(Cl)nc(c23)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrCl2FN4O3/c1-8-16-10-6-5-9(29(10)20(30)32-21(2,3)4)7-28(16)18-11-15(26-19(24)27-18)14(25)12(22)13(23)17(11)31-8/h8-10,16H,5-7H2,1-4H3/t8-,9+,10-,16+/m0/s1
InChIKeyDVDFDXALIBOOLL-ZESJGQACSA-N
MW548.24 g/mol
LogP5.58
Rot. Bonds

About 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

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 (PubChem CID 164943333) has the molecular formula C21H22BrCl2FN4O3 and a molecular weight of 548.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164943333
Molecular FormulaC21H22BrCl2FN4O3
Molecular Weight548.24 g/mol
Exact Mass546.02
IUPAC Nametert-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
SMILESC[C@@H]1Oc2c(Cl)c(Br)c(F)c3nc(Cl)nc(c23)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrCl2FN4O3/c1-8-16-10-6-5-9(29(10)20(30)32-21(2,3)4)7-28(16)18-11-15(26-19(24)27-18)14(25)12(22)13(23)17(11)31-8/h8-10,16H,5-7H2,1-4H3/t8-,9+,10-,16+/m0/s1
InChIKeyDVDFDXALIBOOLL-ZESJGQACSA-N
XLogP5.58
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.24
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-7-bromo-6-chloro-5-ethoxy-8-fluoroquinazoline
CID 146250780
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-6-chloro-5-ethoxy-8-fluoroquinazoline
CID 146251142
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-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Oc2c(Cl)c(Br)c(F)c3nc(Cl)nc(c23)N2C[C@H]3CC[C@@H]([C@@H]12)N3C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DVDFDXALIBOOLL-ZESJGQACSA-N. The full InChI is InChI=1S/C21H22BrCl2FN4O3/c1-8-16-10-6-5-9(29(10)20(30)32-21(2,3)4)7-28(16)18-11-15(26-19(24)27-18)14(25)12(22)13(23)17(11)31-8/h8-10,16H,5-7H2,1-4H3/t8-,9+,10-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.24 g/mol, XLogP of 5.58, 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,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 is sourced from PubChem (CID 164943333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).