7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline

C15H15BrClFN4O — CID 170572041

IUPAC7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline
SMILESCOc1nc(N2CCC3(CCN3)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C15H15BrClFN4O/c1-23-14-20-12-8(6-9(17)10(16)11(12)18)13(21-14)22-5-3-15(7-22)2-4-19-15/h6,19H,2-5,7H2,1H3
InChIKeyUTULWXBYSXCDKT-UHFFFAOYSA-N
MW401.67 g/mol
LogP3.14
Rot. Bonds2

About 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline

7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline (PubChem CID 170572041) has the molecular formula C15H15BrClFN4O and a molecular weight of 401.67 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline.

Molecular Properties

Compound Name7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline
PubChem CID170572041
Molecular FormulaC15H15BrClFN4O
Molecular Weight401.67 g/mol
Exact Mass400.01
IUPAC Name7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline
SMILESCOc1nc(N2CCC3(CCN3)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C15H15BrClFN4O/c1-23-14-20-12-8(6-9(17)10(16)11(12)18)13(21-14)22-5-3-15(7-22)2-4-19-15/h6,19H,2-5,7H2,1H3
InChIKeyUTULWXBYSXCDKT-UHFFFAOYSA-N
XLogP3.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.67
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline?
The IUPAC name of 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline (CID 170572041) is 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline.
What is the SMILES notation for 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline?
The canonical SMILES for 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline is COc1nc(N2CCC3(CCN3)C2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline?
The InChIKey is UTULWXBYSXCDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClFN4O/c1-23-14-20-12-8(6-9(17)10(16)11(12)18)13(21-14)22-5-3-15(7-22)2-4-19-15/h6,19H,2-5,7H2,1H3.
What are the key properties of 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline?
7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline has a molecular weight of 401.67 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline is sourced from PubChem (CID 170572041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).