4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

C19H25N3O3 — CID 119637918

IUPAC4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCC3CCC(C2)N3)C1=O
InChIInChI=1S/C19H25N3O3/c1-13-19(24)22(16-4-2-3-5-17(16)25-13)11-9-18(23)21-10-8-14-6-7-15(12-21)20-14/h2-5,13-15,20H,6-12H2,1H3
InChIKeyCNMKBBKKLUOLGO-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.54
Rot. Bonds3

About 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 119637918) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID119637918
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCC3CCC(C2)N3)C1=O
InChIInChI=1S/C19H25N3O3/c1-13-19(24)22(16-4-2-3-5-17(16)25-13)11-9-18(23)21-10-8-14-6-7-15(12-21)20-14/h2-5,13-15,20H,6-12H2,1H3
InChIKeyCNMKBBKKLUOLGO-UHFFFAOYSA-N
XLogP1.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119375541
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119380222
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656811
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239827
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 52507586
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119578873
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
4-[3-(2,5-dimethylmorpholin-4-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 75807562

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (CID 119637918) is 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CCC(=O)N2CCC3CCC(C2)N3)C1=O.
What is the InChIKey of 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is CNMKBBKKLUOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-19(24)22(16-4-2-3-5-17(16)25-13)11-9-18(23)21-10-8-14-6-7-15(12-21)20-14/h2-5,13-15,20H,6-12H2,1H3.
What are the key properties of 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 343.43 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 119637918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).