[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate

C18H18BrClFIN4O2 — CID 176897274

IUPAC[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@]12C[C@@H](CN1)N(c1nc(Cl)nc3c(F)c(Br)c(I)cc13)C2
InChIInChI=1S/C18H18BrClFIN4O2/c1-8(2)3-12(27)28-18-5-9(6-23-18)26(7-18)16-10-4-11(22)13(19)14(21)15(10)24-17(20)25-16/h4,8-9,23H,3,5-7H2,1-2H3/t9-,18-/m0/s1
InChIKeyGYCBYGRAVZJDCI-YYSFKGJASA-N
MW583.63 g/mol
LogP4.26
Rot. Bonds4

About [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate

[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate (PubChem CID 176897274) has the molecular formula C18H18BrClFIN4O2 and a molecular weight of 583.63 g/mol. Its IUPAC name is [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate
PubChem CID176897274
Molecular FormulaC18H18BrClFIN4O2
Molecular Weight583.63 g/mol
Exact Mass581.93
IUPAC Name[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@]12C[C@@H](CN1)N(c1nc(Cl)nc3c(F)c(Br)c(I)cc13)C2
InChIInChI=1S/C18H18BrClFIN4O2/c1-8(2)3-12(27)28-18-5-9(6-23-18)26(7-18)16-10-4-11(22)13(19)14(21)15(10)24-17(20)25-16/h4,8-9,23H,3,5-7H2,1-2H3/t9-,18-/m0/s1
InChIKeyGYCBYGRAVZJDCI-YYSFKGJASA-N
XLogP4.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 146652147
Tert-butyl 3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156408665
tert-butyl 3-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162765957
tert-butyl (1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875437
tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875451
tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 164903860
tert-butyl (3S)-3-[(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 164903944
tert-butyl (3R)-3-[(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 164904142
Tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate
CID 164904443
tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164904455
7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 166071896
Tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate
CID 166489590

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate?
The IUPAC name of [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate (CID 176897274) is [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@]12C[C@@H](CN1)N(c1nc(Cl)nc3c(F)c(Br)c(I)cc13)C2.
What is the InChIKey of [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate?
The InChIKey is GYCBYGRAVZJDCI-YYSFKGJASA-N. The full InChI is InChI=1S/C18H18BrClFIN4O2/c1-8(2)3-12(27)28-18-5-9(6-23-18)26(7-18)16-10-4-11(22)13(19)14(21)15(10)24-17(20)25-16/h4,8-9,23H,3,5-7H2,1-2H3/t9-,18-/m0/s1.
What are the key properties of [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate?
[(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate has a molecular weight of 583.63 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-1-yl] 3-methylbutanoate is sourced from PubChem (CID 176897274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).