tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H22BrClFIN4O2 — CID 139508311

IUPACtert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(I)cc34)CC2)C1
InChIInChI=1S/C20H22BrClFIN4O2/c1-19(2,3)30-18(29)28-9-20(10-28)4-6-27(7-5-20)16-11-8-12(24)13(21)14(23)15(11)25-17(22)26-16/h8H,4-7,9-10H2,1-3H3
InChIKeyBFRAWGMXFXDVAW-UHFFFAOYSA-N
MW611.68 g/mol
LogP5.63
Rot. Bonds1

About tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508311) has the molecular formula C20H22BrClFIN4O2 and a molecular weight of 611.68 g/mol. Its IUPAC name is tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508311
Molecular FormulaC20H22BrClFIN4O2
Molecular Weight611.68 g/mol
Exact Mass609.96
IUPAC Nametert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(I)cc34)CC2)C1
InChIInChI=1S/C20H22BrClFIN4O2/c1-19(2,3)30-18(29)28-9-20(10-28)4-6-27(7-5-20)16-11-8-12(24)13(21)14(23)15(11)25-17(22)26-16/h8H,4-7,9-10H2,1-3H3
InChIKeyBFRAWGMXFXDVAW-UHFFFAOYSA-N
XLogP5.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 55.63
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[3.5]nonane-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

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
Tert-butyl 4-(7-bromo-4-methylquinazolin-2-yl)piperidine-1-carboxylate
CID 154872503
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010349
Tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010401
Tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118019153
Tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 122601924
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 122601971
Tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 122602097
Tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 122602109
tert-butyl (2S,6R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202169

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[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508311) is tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(I)cc34)CC2)C1.
What is the InChIKey of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is BFRAWGMXFXDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFIN4O2/c1-19(2,3)30-18(29)28-9-20(10-28)4-6-27(7-5-20)16-11-8-12(24)13(21)14(23)15(11)25-17(22)26-16/h8H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 611.68 g/mol, XLogP of 5.63, 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[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).