[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone

C19H17BrFN3O2 — CID 91888940

IUPAC[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)N=C(c1ccc(Br)cc1)NO2
InChIInChI=1S/C19H17BrFN3O2/c20-15-6-4-13(5-7-15)17-22-19(26-23-17)8-10-24(11-9-19)18(25)14-2-1-3-16(21)12-14/h1-7,12H,8-11H2,(H,22,23)
InChIKeyIMLBFJNCKNQOBZ-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.50
Rot. Bonds2

About [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone

[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone (PubChem CID 91888940) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone
PubChem CID91888940
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Name[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)N=C(c1ccc(Br)cc1)NO2
InChIInChI=1S/C19H17BrFN3O2/c20-15-6-4-13(5-7-15)17-22-19(26-23-17)8-10-24(11-9-19)18(25)14-2-1-3-16(21)12-14/h1-7,12H,8-11H2,(H,22,23)
InChIKeyIMLBFJNCKNQOBZ-UHFFFAOYSA-N
XLogP3.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carbonyl]phenyl]acetamide
CID 91888876
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone
CID 91888865
(3,4-dimethoxyphenyl)-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)methanone
CID 91888924
(2-chlorophenyl)-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]methanone
CID 91906506
[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 32521987
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 110721506
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
(3-fluorophenyl)-[9-(4-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234335
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone (CID 91888940) is [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCC2(CC1)N=C(c1ccc(Br)cc1)NO2.
What is the InChIKey of [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone?
The InChIKey is IMLBFJNCKNQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c20-15-6-4-13(5-7-15)17-22-19(26-23-17)8-10-24(11-9-19)18(25)14-2-1-3-16(21)12-14/h1-7,12H,8-11H2,(H,22,23).
What are the key properties of [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone?
[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone has a molecular weight of 418.27 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 91888940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).