tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H29BrClN5O2 — CID 172596051

IUPACtert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1C=c2c(c(Br)cc3nc(Cl)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c23)=NC1C
InChIInChI=1S/C24H29BrClN5O2/c1-12-8-16-19-18(9-17(25)20(16)27-13(12)2)28-22(26)29-21(19)30-10-14-6-7-15(11-30)31(14)23(32)33-24(3,4)5/h8-9,12-15H,6-7,10-11H2,1-5H3
InChIKeyDFPLCJXSXWWXMM-UHFFFAOYSA-N
MW534.89 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172596051) has the molecular formula C24H29BrClN5O2 and a molecular weight of 534.89 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172596051
Molecular FormulaC24H29BrClN5O2
Molecular Weight534.89 g/mol
Exact Mass533.12
IUPAC Nametert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1C=c2c(c(Br)cc3nc(Cl)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c23)=NC1C
InChIInChI=1S/C24H29BrClN5O2/c1-12-8-16-19-18(9-17(25)20(16)27-13(12)2)28-22(26)29-21(19)30-10-14-6-7-15(11-30)31(14)23(32)33-24(3,4)5/h8-9,12-15H,6-7,10-11H2,1-5H3
InChIKeyDFPLCJXSXWWXMM-UHFFFAOYSA-N
XLogP4.07
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624232
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396291
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453891
tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396152
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 3-[2-[acetyl(methyl)amino]-7-bromo-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170768904
tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166052190
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172596051) is tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC1C=c2c(c(Br)cc3nc(Cl)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c23)=NC1C.
What is the InChIKey of tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DFPLCJXSXWWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN5O2/c1-12-8-16-19-18(9-17(25)20(16)27-13(12)2)28-22(26)29-21(19)30-10-14-6-7-15(11-30)31(14)23(32)33-24(3,4)5/h8-9,12-15H,6-7,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 534.89 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172596051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).