tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate

C19H24BrClN4O3 — CID 155684160

IUPACtert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
SMILESCn1cc2c(Br)c(Cl)c3c(c2n1)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3
InChIInChI=1S/C19H24BrClN4O3/c1-19(2,3)28-18(26)25-6-5-24-9-13-16-12(8-23(4)22-16)14(20)15(21)17(13)27-10-11(24)7-25/h8,11H,5-7,9-10H2,1-4H3/t11-/m1/s1
InChIKeyLAALQSXEGIGFGF-LLVKDONJSA-N
MW471.78 g/mol
LogP3.80
Rot. Bonds

About tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate

tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate (PubChem CID 155684160) has the molecular formula C19H24BrClN4O3 and a molecular weight of 471.78 g/mol. Its IUPAC name is tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
PubChem CID155684160
Molecular FormulaC19H24BrClN4O3
Molecular Weight471.78 g/mol
Exact Mass470.07
IUPAC Nametert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
SMILESCn1cc2c(Br)c(Cl)c3c(c2n1)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3
InChIInChI=1S/C19H24BrClN4O3/c1-19(2,3)28-18(26)25-6-5-24-9-13-16-12(8-23(4)22-16)14(20)15(21)17(13)27-10-11(24)7-25/h8,11H,5-7,9-10H2,1-4H3/t11-/m1/s1
InChIKeyLAALQSXEGIGFGF-LLVKDONJSA-N
XLogP3.80
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate with MolForge

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Related Compounds

tert-butyl (4aR)-10-amino-8-bromo-7-chloro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684338
tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684340
tert-butyl 4,7-dichloro-6-methyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate;ethane
CID 155684317
tert-butyl (4aR)-8-bromo-7-chloro-10-imidazol-1-yl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684550
tert-butyl (4aR)-8-bromo-7-chloro-9-[2-(trimethyl-λ4-sulfanyl)ethynyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 167133000
tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684485
tert-butyl (4aR)-8-bromo-7-methyl-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684283
1-[(8R)-12-ethyl-13-[2-hydroxy-6-(trifluoromethyl)phenyl]-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraen-6-yl]prop-2-en-1-one
CID 155684169
tert-butyl (4aR)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684488
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 163361622
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate?
The IUPAC name of tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate (CID 155684160) is tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate.
What is the SMILES notation for tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate is Cn1cc2c(Br)c(Cl)c3c(c2n1)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO3.
What is the InChIKey of tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate?
The InChIKey is LAALQSXEGIGFGF-LLVKDONJSA-N. The full InChI is InChI=1S/C19H24BrClN4O3/c1-19(2,3)28-18(26)25-6-5-24-9-13-16-12(8-23(4)22-16)14(20)15(21)17(13)27-10-11(24)7-25/h8,11H,5-7,9-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate?
tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate has a molecular weight of 471.78 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate is sourced from PubChem (CID 155684160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).