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

C20H18BrN3O3 — CID 66662582

IUPAC1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(Br)cc4)CC3)C2)O1
InChIInChI=1S/C20H18BrN3O3/c21-14-3-1-13(2-4-14)19(6-7-19)17(25)24-10-8-20(12-24)15-5-9-22-11-16(15)23-18(26)27-20/h1-5,9,11H,6-8,10,12H2,(H,23,26)
InChIKeyPQWUUQRBBCQAAS-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.57
Rot. Bonds2

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

1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (PubChem CID 66662582) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
PubChem CID66662582
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(Br)cc4)CC3)C2)O1
InChIInChI=1S/C20H18BrN3O3/c21-14-3-1-13(2-4-14)19(6-7-19)17(25)24-10-8-20(12-24)15-5-9-22-11-16(15)23-18(26)27-20/h1-5,9,11H,6-8,10,12H2,(H,23,26)
InChIKeyPQWUUQRBBCQAAS-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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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (CID 66662582) is 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is O=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(Br)cc4)CC3)C2)O1.
What is the InChIKey of 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is PQWUUQRBBCQAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c21-14-3-1-13(2-4-14)19(6-7-19)17(25)24-10-8-20(12-24)15-5-9-22-11-16(15)23-18(26)27-20/h1-5,9,11H,6-8,10,12H2,(H,23,26).
What are the key properties of 1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
1'-[1-(4-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-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 66662582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).