tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C19H20BrClFIN4O2 — CID 146597933

IUPACtert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(I)cc34)C2)C1
InChIInChI=1S/C19H20BrClFIN4O2/c1-18(2,3)29-17(28)27-8-19(9-27)4-5-26(7-19)15-10-6-11(23)12(20)13(22)14(10)24-16(21)25-15/h6H,4-5,7-9H2,1-3H3
InChIKeyYVPCCZVYALPMQY-UHFFFAOYSA-N
MW597.65 g/mol
LogP5.24
Rot. Bonds1

About tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 146597933) has the molecular formula C19H20BrClFIN4O2 and a molecular weight of 597.65 g/mol. Its IUPAC name is tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID146597933
Molecular FormulaC19H20BrClFIN4O2
Molecular Weight597.65 g/mol
Exact Mass595.95
IUPAC Nametert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(I)cc34)C2)C1
InChIInChI=1S/C19H20BrClFIN4O2/c1-18(2,3)29-17(28)27-8-19(9-27)4-5-26(7-19)15-10-6-11(23)12(20)13(22)14(10)24-16(21)25-15/h6H,4-5,7-9H2,1-3H3
InChIKeyYVPCCZVYALPMQY-UHFFFAOYSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118019153
Tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 131965402
Tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 135300102
tert-butyl (2S,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387900
Tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508136
Tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508186
Tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508189
Tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508215
tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508228
Tert-butyl 7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508252
Tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508266
Tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 146597933) is tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(I)cc34)C2)C1.
What is the InChIKey of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is YVPCCZVYALPMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClFIN4O2/c1-18(2,3)29-17(28)27-8-19(9-27)4-5-26(7-19)15-10-6-11(23)12(20)13(22)14(10)24-16(21)25-15/h6H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 146597933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).