1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one

C20H18BrN3O3 — CID 66662058

IUPAC1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)C3(c4cccc(Br)c4)CC3)C2)O1
InChIInChI=1S/C20H18BrN3O3/c21-14-3-1-2-13(10-14)19(5-6-19)17(25)24-9-7-20(12-24)15-4-8-22-11-16(15)23-18(26)27-20/h1-4,8,10-11H,5-7,9,12H2,(H,23,26)
InChIKeySHGPGAKYKIFIPL-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.57
Rot. Bonds2

About 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one

1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (PubChem CID 66662058) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
PubChem CID66662058
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)C3(c4cccc(Br)c4)CC3)C2)O1
InChIInChI=1S/C20H18BrN3O3/c21-14-3-1-2-13(10-14)19(5-6-19)17(25)24-9-7-20(12-24)15-4-8-22-11-16(15)23-18(26)27-20/h1-4,8,10-11H,5-7,9,12H2,(H,23,26)
InChIKeySHGPGAKYKIFIPL-UHFFFAOYSA-N
XLogP3.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(2-fluorobenzoyl)spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 134795342
1'-benzoylspiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 134791952
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66661892
1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662057
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662581
1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662589
1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66991720
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66661893
1'-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662253
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662582
1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662590
[1-(4-Bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
CID 151315336

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (CID 66662058) is 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is O=C1Nc2cnccc2C2(CCN(C(=O)C3(c4cccc(Br)c4)CC3)C2)O1.
What is the InChIKey of 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is SHGPGAKYKIFIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c21-14-3-1-2-13(10-14)19(5-6-19)17(25)24-9-7-20(12-24)15-4-8-22-11-16(15)23-18(26)27-20/h1-4,8,10-11H,5-7,9,12H2,(H,23,26).
What are the key properties of 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 428.29 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 66662058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).