8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C16H14BrCl2FN4O2 — CID 172556403

IUPAC8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(Cl)cc34)CC2)OC1=O
InChIInChI=1S/C16H14BrCl2FN4O2/c1-23-7-16(26-15(23)25)2-4-24(5-3-16)13-8-6-9(18)10(17)11(20)12(8)21-14(19)22-13/h6H,2-5,7H2,1H3
InChIKeyDFVGHOWMSOILMY-UHFFFAOYSA-N
MW464.12 g/mol
LogP4.26
Rot. Bonds1

About 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 172556403) has the molecular formula C16H14BrCl2FN4O2 and a molecular weight of 464.12 g/mol. Its IUPAC name is 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID172556403
Molecular FormulaC16H14BrCl2FN4O2
Molecular Weight464.12 g/mol
Exact Mass461.97
IUPAC Name8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(Cl)cc34)CC2)OC1=O
InChIInChI=1S/C16H14BrCl2FN4O2/c1-23-7-16(26-15(23)25)2-4-24(5-3-16)13-8-6-9(18)10(17)11(20)12(8)21-14(19)22-13/h6H,2-5,7H2,1H3
InChIKeyDFVGHOWMSOILMY-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.12
LogP ≤ 54.26
H-Bond Donors ≤ 50
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 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 172556403) is 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1CC2(CCN(c3nc(Cl)nc4c(F)c(Br)c(Cl)cc34)CC2)OC1=O.
What is the InChIKey of 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DFVGHOWMSOILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2FN4O2/c1-23-7-16(26-15(23)25)2-4-24(5-3-16)13-8-6-9(18)10(17)11(20)12(8)21-14(19)22-13/h6H,2-5,7H2,1H3.
What are the key properties of 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 464.12 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 172556403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).