2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide

C21H22BrN3O4 — CID 55899651

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C21H22BrN3O4/c22-16-5-6-18-19(9-16)29-14-21(27)25(18)13-20(26)24(12-17-4-2-8-28-17)11-15-3-1-7-23-10-15/h1,3,5-7,9-10,17H,2,4,8,11-14H2
InChIKeyUCFSHFXKAVTPIV-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.78
Rot. Bonds6

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 55899651) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID55899651
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C21H22BrN3O4/c22-16-5-6-18-19(9-16)29-14-21(27)25(18)13-20(26)24(12-17-4-2-8-28-17)11-15-3-1-7-23-10-15/h1,3,5-7,9-10,17H,2,4,8,11-14H2
InChIKeyUCFSHFXKAVTPIV-UHFFFAOYSA-N
XLogP2.78
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55900273
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900021
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 55900147
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3224942
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899647
N-[(2-methylphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 55983609
2-(5-chloro-2-oxo-3H-indol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 11418149
N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide
CID 39039312
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900275
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
N-(oxolan-2-ylmethyl)-2-(3-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 55900794

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide (CID 55899651) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)COc2cc(Br)ccc21)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is UCFSHFXKAVTPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c22-16-5-6-18-19(9-16)29-14-21(27)25(18)13-20(26)24(12-17-4-2-8-28-17)11-15-3-1-7-23-10-15/h1,3,5-7,9-10,17H,2,4,8,11-14H2.
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 460.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 55899651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).