tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C21H24BrClN4O3 — CID 138721102

IUPACtert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2c1cnc1cc(Br)c(Cl)cc21
InChIInChI=1S/C21H24BrClN4O3/c1-5-26-16-10-24-15-9-13(22)14(23)8-12(15)18(16)27-7-6-25(11-17(27)19(26)28)20(29)30-21(2,3)4/h8-10,17H,5-7,11H2,1-4H3/t17-/m1/s1
InChIKeyVKZCLQMQOPVHDF-QGZVFWFLSA-N
MW495.81 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 138721102) has the molecular formula C21H24BrClN4O3 and a molecular weight of 495.81 g/mol. Its IUPAC name is tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721102
Molecular FormulaC21H24BrClN4O3
Molecular Weight495.81 g/mol
Exact Mass494.07
IUPAC Nametert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2c1cnc1cc(Br)c(Cl)cc21
InChIInChI=1S/C21H24BrClN4O3/c1-5-26-16-10-24-15-9-13(22)14(23)8-12(15)18(16)27-7-6-25(11-17(27)19(26)28)20(29)30-21(2,3)4/h8-10,17H,5-7,11H2,1-4H3/t17-/m1/s1
InChIKeyVKZCLQMQOPVHDF-QGZVFWFLSA-N
XLogP4.44
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
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 (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
tert-butyl 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 138020374
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541
tert-butyl (7S)-15-chloro-14-fluoro-8-oxo-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 170562923
tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-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 175939423
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
CID 142602607
tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
CID 146625138
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CID 68689443
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 (7R)-15-bromo-16-chloro-9-ethyl-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 138721102) is tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is CCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2c1cnc1cc(Br)c(Cl)cc21.
What is the InChIKey of tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 VKZCLQMQOPVHDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24BrClN4O3/c1-5-26-16-10-24-15-9-13(22)14(23)8-12(15)18(16)27-7-6-25(11-17(27)19(26)28)20(29)30-21(2,3)4/h8-10,17H,5-7,11H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 495.81 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-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 138721102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).