tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

C19H22BrFN2O2 — CID 67085400

IUPACtert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(Br)cc(F)c31)C1CCC(C2)N1
InChIInChI=1S/C19H22BrFN2O2/c1-19(2,3)25-18(24)14-10(20)8-11(21)17-16(14)15-12-6-5-9(22-12)7-13(15)23(17)4/h8-9,12,22H,5-7H2,1-4H3
InChIKeyPCMBKOLWPQAMOU-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.38
Rot. Bonds1

About tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (PubChem CID 67085400) has the molecular formula C19H22BrFN2O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
PubChem CID67085400
Molecular FormulaC19H22BrFN2O2
Molecular Weight409.30 g/mol
Exact Mass408.08
IUPAC Nametert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(Br)cc(F)c31)C1CCC(C2)N1
InChIInChI=1S/C19H22BrFN2O2/c1-19(2,3)25-18(24)14-10(20)8-11(21)17-16(14)15-12-6-5-9(22-12)7-13(15)23(17)4/h8-9,12,22H,5-7H2,1-4H3
InChIKeyPCMBKOLWPQAMOU-UHFFFAOYSA-N
XLogP4.38
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67173587
tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085572
4-(1H-indol-2-ylsulfonyl)-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 67085773
5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 72837020
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate
CID 161185780
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 166637648
7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085750
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
CID 167101735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (CID 67085400) is tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is Cn1c2c(c3c(C(=O)OC(C)(C)C)c(Br)cc(F)c31)C1CCC(C2)N1.
What is the InChIKey of tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The InChIKey is PCMBKOLWPQAMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O2/c1-19(2,3)25-18(24)14-10(20)8-11(21)17-16(14)15-12-6-5-9(22-12)7-13(15)23(17)4/h8-9,12,22H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate has a molecular weight of 409.30 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is sourced from PubChem (CID 67085400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).