7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one

C16H19ClN4O — CID 15634098

IUPAC7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one
SMILESCN1C2CCC1CC(n1cnc3cc(N)c(Cl)cc3c1=O)C2
InChIInChI=1S/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3
InChIKeyITQCFPMOKWMQBM-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.43
Rot. Bonds1

About 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one

7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one (PubChem CID 15634098) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one
PubChem CID15634098
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one
SMILESCN1C2CCC1CC(n1cnc3cc(N)c(Cl)cc3c1=O)C2
InChIInChI=1S/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3
InChIKeyITQCFPMOKWMQBM-UHFFFAOYSA-N
XLogP2.43
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one?
The IUPAC name of 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one (CID 15634098) is 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one.
What is the SMILES notation for 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one?
The canonical SMILES for 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one is CN1C2CCC1CC(n1cnc3cc(N)c(Cl)cc3c1=O)C2.
What is the InChIKey of 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one?
The InChIKey is ITQCFPMOKWMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3.
What are the key properties of 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one?
7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one has a molecular weight of 318.81 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinazolin-4-one is sourced from PubChem (CID 15634098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).