3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride

C17H23ClN4O2 — CID 119416183

IUPAC3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride
SMILESCc1cccc2c(=O)n(CCC(=O)N3CCCNCC3)cnc12.Cl
InChIInChI=1S/C17H22N4O2.ClH/c1-13-4-2-5-14-16(13)19-12-21(17(14)23)10-6-15(22)20-9-3-7-18-8-11-20;/h2,4-5,12,18H,3,6-11H2,1H3;1H
InChIKeyWEHJDKAIKFJOEP-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.34
Rot. Bonds3

About 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride

3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride (PubChem CID 119416183) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride
PubChem CID119416183
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride
SMILESCc1cccc2c(=O)n(CCC(=O)N3CCCNCC3)cnc12.Cl
InChIInChI=1S/C17H22N4O2.ClH/c1-13-4-2-5-14-16(13)19-12-21(17(14)23)10-6-15(22)20-9-3-7-18-8-11-20;/h2,4-5,12,18H,3,6-11H2,1H3;1H
InChIKeyWEHJDKAIKFJOEP-UHFFFAOYSA-N
XLogP1.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-3-[3-oxo-3-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]propyl]quinazolin-4-one
CID 86890883
3-(8-methyl-4-oxoquinazolin-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 51272641
3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446827
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride
CID 119518652
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
8-methyl-3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 119544609
8-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]quinazolin-4-one
CID 51272117
8-methyl-3-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]quinazolin-4-one
CID 30085391
8-methyl-3-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 39443064
N-(2-chlorophenyl)-2-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 34408005
8-methyl-3-[3-oxo-3-[(2S)-2-propan-2-ylpyrrolidin-1-yl]propyl]quinazolin-4-one
CID 95585347
3-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 94486962

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride?
The IUPAC name of 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride (CID 119416183) is 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride?
The canonical SMILES for 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride is Cc1cccc2c(=O)n(CCC(=O)N3CCCNCC3)cnc12.Cl.
What is the InChIKey of 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride?
The InChIKey is WEHJDKAIKFJOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.ClH/c1-13-4-2-5-14-16(13)19-12-21(17(14)23)10-6-15(22)20-9-3-7-18-8-11-20;/h2,4-5,12,18H,3,6-11H2,1H3;1H.
What are the key properties of 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride?
3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-8-methylquinazolin-4-one;hydrochloride is sourced from PubChem (CID 119416183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).