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

C21H25BrClFN4O2 — CID 135300102

IUPACtert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(Cl)nc2c(F)c1Br
InChIInChI=1S/C21H25BrClFN4O2/c1-12-9-13-16(15(24)14(12)22)25-18(23)26-17(13)27-7-5-21(6-8-27)10-28(11-21)19(29)30-20(2,3)4/h9H,5-8,10-11H2,1-4H3
InChIKeyUDFCSCVLIDBKPO-UHFFFAOYSA-N
MW499.81 g/mol
LogP5.33
Rot. Bonds1

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

tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 135300102) has the molecular formula C21H25BrClFN4O2 and a molecular weight of 499.81 g/mol. Its IUPAC name is tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID135300102
Molecular FormulaC21H25BrClFN4O2
Molecular Weight499.81 g/mol
Exact Mass498.08
IUPAC Nametert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(Cl)nc2c(F)c1Br
InChIInChI=1S/C21H25BrClFN4O2/c1-12-9-13-16(15(24)14(12)22)25-18(23)26-17(13)27-7-5-21(6-8-27)10-28(11-21)19(29)30-20(2,3)4/h9H,5-8,10-11H2,1-4H3
InChIKeyUDFCSCVLIDBKPO-UHFFFAOYSA-N
XLogP5.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.81
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 135300102) is tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-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-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(Cl)nc2c(F)c1Br.
What is the InChIKey of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is UDFCSCVLIDBKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClFN4O2/c1-12-9-13-16(15(24)14(12)22)25-18(23)26-17(13)27-7-5-21(6-8-27)10-28(11-21)19(29)30-20(2,3)4/h9H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(7-bromo-2-chloro-8-fluoro-6-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 499.81 g/mol, XLogP of 5.33, 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-methylquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 135300102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).