N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

C17H19N5O3 — CID 45106625

IUPACN-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NCc1ccco1
InChIInChI=1S/C17H19N5O3/c23-14(18-9-12-5-4-8-25-12)10-21-11-19-16-15(17(21)24)20-13-6-2-1-3-7-22(13)16/h4-5,8,11H,1-3,6-7,9-10H2,(H,18,23)
InChIKeyYSBBJHMKISNGMN-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.23
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (PubChem CID 45106625) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
PubChem CID45106625
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NCc1ccco1
InChIInChI=1S/C17H19N5O3/c23-14(18-9-12-5-4-8-25-12)10-21-11-19-16-15(17(21)24)20-13-6-2-1-3-7-22(13)16/h4-5,8,11H,1-3,6-7,9-10H2,(H,18,23)
InChIKeyYSBBJHMKISNGMN-UHFFFAOYSA-N
XLogP1.23
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
CID 98688861
2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)acetamide
CID 20869659
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 34656418
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 35338389
N-(furan-2-ylmethyl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 45496929
2-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 53023985
2-(2,5-dioxopyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 17034773
2-(6,7-dimethyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 53193231
N-(furan-2-ylmethyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227332
3-(azepan-1-yl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 108945088
N-(furan-2-ylmethyl)-2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 45498097
1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 46391283

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (CID 45106625) is N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The InChIKey is YSBBJHMKISNGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-14(18-9-12-5-4-8-25-12)10-21-11-19-16-15(17(21)24)20-13-6-2-1-3-7-22(13)16/h4-5,8,11H,1-3,6-7,9-10H2,(H,18,23).
What are the key properties of N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide has a molecular weight of 341.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is sourced from PubChem (CID 45106625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).