N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride

C19H21ClN4O3 — CID 119457982

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
SMILESCl.O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C19H20N4O3.ClH/c24-16(22-13-7-11-5-6-12(8-13)21-11)9-23-10-20-17-14-3-1-2-4-15(14)26-18(17)19(23)25;/h1-4,10-13,21H,5-9H2,(H,22,24);1H
InChIKeySMRCGWFJBFHUMI-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.96
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride (PubChem CID 119457982) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
PubChem CID119457982
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
SMILESCl.O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C19H20N4O3.ClH/c24-16(22-13-7-11-5-6-12(8-13)21-11)9-23-10-20-17-14-3-1-2-4-15(14)26-18(17)19(23)25;/h1-4,10-13,21H,5-9H2,(H,22,24);1H
InChIKeySMRCGWFJBFHUMI-UHFFFAOYSA-N
XLogP1.96
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388759
N-(1-benzylpiperidin-4-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26736638
N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
CID 55967455
N-cyclopentyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 28542618
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
N-(2-amino-1-cyclohexylethyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119591014
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536448
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
N-(2-bromophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802170

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride (CID 119457982) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride is Cl.O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CC2CCC(C1)N2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
The InChIKey is SMRCGWFJBFHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.ClH/c24-16(22-13-7-11-5-6-12(8-13)21-11)9-23-10-20-17-14-3-1-2-4-15(14)26-18(17)19(23)25;/h1-4,10-13,21H,5-9H2,(H,22,24);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride has a molecular weight of 388.86 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 119457982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).