[1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone

C20H18BrN3O2 — CID 151315336

IUPAC[1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
SMILESO=C(N1CCC2(C1)OC=Nc1cnccc12)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H18BrN3O2/c21-15-3-1-14(2-4-15)19(6-7-19)18(25)24-10-8-20(12-24)16-5-9-22-11-17(16)23-13-26-20/h1-5,9,11,13H,6-8,10,12H2
InChIKeyOFHJHFSGXFZWOL-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.69
Rot. Bonds2

About [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone

[1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone (PubChem CID 151315336) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
PubChem CID151315336
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name[1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
SMILESO=C(N1CCC2(C1)OC=Nc1cnccc12)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H18BrN3O2/c21-15-3-1-14(2-4-15)19(6-7-19)18(25)24-10-8-20(12-24)16-5-9-22-11-17(16)23-13-26-20/h1-5,9,11,13H,6-8,10,12H2
InChIKeyOFHJHFSGXFZWOL-UHFFFAOYSA-N
XLogP3.69
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-Fluorophenyl)cyclopropyl]-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone
CID 126772252
[1-(4-Fluorophenyl)cyclopropyl]-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone
CID 126785206
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66661893
1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662058
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662582
[1-(2-bromophenyl)cyclopropyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone
CID 68860133
[1-(4-bromophenyl)cyclobutyl]-spiro[3H-furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-ylmethanone
CID 142685313
[1-(4-Chlorophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
CID 150310290
[1-(4-Methylphenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
CID 152227041
[1-(3-Bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone
CID 152297352

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone?
The IUPAC name of [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone (CID 151315336) is [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone.
What is the SMILES notation for [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone?
The canonical SMILES for [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone is O=C(N1CCC2(C1)OC=Nc1cnccc12)C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone?
The InChIKey is OFHJHFSGXFZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-15-3-1-14(2-4-15)19(6-7-19)18(25)24-10-8-20(12-24)16-5-9-22-11-17(16)23-13-26-20/h1-5,9,11,13H,6-8,10,12H2.
What are the key properties of [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone?
[1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone has a molecular weight of 412.29 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)cyclopropyl]-spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-ylmethanone is sourced from PubChem (CID 151315336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).