13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride

C15H15ClN2O2 — CID 58574486

IUPAC13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C15H15ClN2O2/c16-14(19)10-6-7-11-12(9-10)17-13-5-3-1-2-4-8-18(13)15(11)20/h6-7,9H,1-5,8H2
InChIKeyANAOKKDARJTKAA-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.89
Rot. Bonds1

About 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride

13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride (PubChem CID 58574486) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride.

Molecular Properties

Compound Name13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
PubChem CID58574486
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C15H15ClN2O2/c16-14(19)10-6-7-11-12(9-10)17-13-5-3-1-2-4-8-18(13)15(11)20/h6-7,9H,1-5,8H2
InChIKeyANAOKKDARJTKAA-UHFFFAOYSA-N
XLogP2.89
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4878047
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530412
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763

Frequently Asked Questions

What is the IUPAC name of 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride?
The IUPAC name of 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride (CID 58574486) is 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride.
What is the SMILES notation for 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride?
The canonical SMILES for 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride is O=C(Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride?
The InChIKey is ANAOKKDARJTKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c16-14(19)10-6-7-11-12(9-10)17-13-5-3-1-2-4-8-18(13)15(11)20/h6-7,9H,1-5,8H2.
What are the key properties of 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride?
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride has a molecular weight of 290.75 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride is sourced from PubChem (CID 58574486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).