2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide

C28H34FN5O3 — CID 59518986

IUPAC2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide
SMILESCOc1cc(-c2nc3ccc(N4CCN5CCC4CC5)cc3c(=O)n2CC(=O)NCC(C)C)ccc1F
InChIInChI=1S/C28H34FN5O3/c1-18(2)16-30-26(35)17-34-27(19-4-6-23(29)25(14-19)37-3)31-24-7-5-21(15-22(24)28(34)36)33-13-12-32-10-8-20(33)9-11-32/h4-7,14-15,18,20H,8-13,16-17H2,1-3H3,(H,30,35)
InChIKeyPSQBYMDHOVMPCD-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.27
Rot. Bonds7

About 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide

2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 59518986) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID59518986
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide
SMILESCOc1cc(-c2nc3ccc(N4CCN5CCC4CC5)cc3c(=O)n2CC(=O)NCC(C)C)ccc1F
InChIInChI=1S/C28H34FN5O3/c1-18(2)16-30-26(35)17-34-27(19-4-6-23(29)25(14-19)37-3)31-24-7-5-21(15-22(24)28(34)36)33-13-12-32-10-8-20(33)9-11-32/h4-7,14-15,18,20H,8-13,16-17H2,1-3H3,(H,30,35)
InChIKeyPSQBYMDHOVMPCD-UHFFFAOYSA-N
XLogP3.27
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide with MolForge

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Related Compounds

2-(6-(3-((dimethylamino)methyl)phenyl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 24900844
Vasopressin antagonist 1867
CID 11677610
2-(6-(5-((dimethylamino)methyl)-2-fluorophenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854509
2-(6-(3-((dimethylamino)methyl)phenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854759
6-[Butyl(methyl)amino]-2-(2-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 23630816
6-[Butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one
CID 23631194
2-(6-(3-(azepan-1-yl)propoxy)-4-oxo-2-phenylquinazolin-3(4H)-yl)-N-(cyclopropylmethyl)acetamide
CID 49865671
N-cyclopropyl-2-(2-(3-methoxyphenyl)-4-oxo-6-(3-(piperidin-1-yl)propoxy)quinazolin-3(4H)-yl)acetamide
CID 53322270
N-isopropyl-2-(2-(3-methoxyphenyl)-4-oxo-6-(3-(piperidin-1-ylmethyl)phenyl)quinazolin-3(4H)-yl)acetamide
CID 54584783
N-cyclopropyl-3-[3-[(3-methoxyphenyl)methylamino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689876
5-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135996010
6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136379527

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide (CID 59518986) is 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide is COc1cc(-c2nc3ccc(N4CCN5CCC4CC5)cc3c(=O)n2CC(=O)NCC(C)C)ccc1F.
What is the InChIKey of 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is PSQBYMDHOVMPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-18(2)16-30-26(35)17-34-27(19-4-6-23(29)25(14-19)37-3)31-24-7-5-21(15-22(24)28(34)36)33-13-12-32-10-8-20(33)9-11-32/h4-7,14-15,18,20H,8-13,16-17H2,1-3H3,(H,30,35).
What are the key properties of 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide?
2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 507.61 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 59518986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).