6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane

C15H13BrF3N3O2 — CID 169126415

IUPAC6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane
SMILESFc1nc(N2CCOCC3(CCO3)C2)c2cc(F)c(Br)c(F)c2n1
InChIInChI=1S/C15H13BrF3N3O2/c16-10-9(17)5-8-12(11(10)18)20-14(19)21-13(8)22-2-4-23-7-15(6-22)1-3-24-15/h5H,1-4,6-7H2
InChIKeyPHQKLUJOEOYTLO-UHFFFAOYSA-N
MW404.19 g/mol
LogP2.81
Rot. Bonds1

About 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane

6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane (PubChem CID 169126415) has the molecular formula C15H13BrF3N3O2 and a molecular weight of 404.19 g/mol. Its IUPAC name is 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane.

Molecular Properties

Compound Name6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane
PubChem CID169126415
Molecular FormulaC15H13BrF3N3O2
Molecular Weight404.19 g/mol
Exact Mass403.01
IUPAC Name6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane
SMILESFc1nc(N2CCOCC3(CCO3)C2)c2cc(F)c(Br)c(F)c2n1
InChIInChI=1S/C15H13BrF3N3O2/c16-10-9(17)5-8-12(11(10)18)20-14(19)21-13(8)22-2-4-23-7-15(6-22)1-3-24-15/h5H,1-4,6-7H2
InChIKeyPHQKLUJOEOYTLO-UHFFFAOYSA-N
XLogP2.81
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane with MolForge

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Related Compounds

(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one
CID 176908508
3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174215051
9-(8-fluoro-2-methylquinolin-4-yl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479209
9-(2,5,6-trimethylpyrimidin-4-yl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479181
9-(3-methylquinoxalin-2-yl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133493903
(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
CID 171613667
(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101600
9-(2-thiophen-3-ylquinazolin-4-yl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479287
1-[[4-(1,9-dioxa-6-azaspiro[3.6]decan-6-yl)-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
CID 171658154
1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906662
4-(6,7-difluoroquinoxalin-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 122137996
4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-fluorobenzonitrile
CID 133479070

Frequently Asked Questions

What is the IUPAC name of 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane?
The IUPAC name of 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane (CID 169126415) is 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane.
What is the SMILES notation for 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane?
The canonical SMILES for 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane is Fc1nc(N2CCOCC3(CCO3)C2)c2cc(F)c(Br)c(F)c2n1.
What is the InChIKey of 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane?
The InChIKey is PHQKLUJOEOYTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O2/c16-10-9(17)5-8-12(11(10)18)20-14(19)21-13(8)22-2-4-23-7-15(6-22)1-3-24-15/h5H,1-4,6-7H2.
What are the key properties of 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane?
6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane has a molecular weight of 404.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane is sourced from PubChem (CID 169126415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).