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

C18H20BrClN4O3 — CID 142469001

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4cc(Br)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C18H20BrClN4O3/c1-18(2,3)27-17(25)23-4-5-24-10(7-23)8-26-15-13-12(6-11(19)14(15)20)21-9-22-16(13)24/h6,9-10H,4-5,7-8H2,1-3H3/t10-/m1/s1
InChIKeyMQWVTPINJGDZAX-SNVBAGLBSA-N
MW455.74 g/mol
LogP3.86
Rot. Bonds

About 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

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 (PubChem CID 142469001) has the molecular formula C18H20BrClN4O3 and a molecular weight of 455.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142469001
Molecular FormulaC18H20BrClN4O3
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4cc(Br)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C18H20BrClN4O3/c1-18(2,3)27-17(25)23-4-5-24-10(7-23)8-26-15-13-12(6-11(19)14(15)20)21-9-22-16(13)24/h6,9-10H,4-5,7-8H2,1-3H3/t10-/m1/s1
InChIKeyMQWVTPINJGDZAX-SNVBAGLBSA-N
XLogP3.86
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

tert-butyl (7R)-13-bromo-12-chloro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene-5-carboxylate
CID 142468982
tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-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 142469046
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl (7S)-11-chloro-13-fluoro-12-(6-fluoro-2-methyl-3-nitrophenyl)-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 153361572
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
1-[(7S)-11-chloro-12-(2-chloro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]ethanone
CID 142469031
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995
1-[(7S)-11-chloro-12-(4-fluoro-2-methylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461249
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 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 166870487
tert-butyl 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid
CID 174189609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2c3ncnc4cc(Br)c(Cl)c(c34)OC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is MQWVTPINJGDZAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H20BrClN4O3/c1-18(2,3)27-17(25)23-4-5-24-10(7-23)8-26-15-13-12(6-11(19)14(15)20)21-9-22-16(13)24/h6,9-10H,4-5,7-8H2,1-3H3/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.74 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142469001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).