5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C14H21FN4O3 — CID 123238254

IUPAC5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCC1CC=Nc2c(ncn2C2OC(CO)C(O)C2F)C1N
InChIInChI=1S/C14H21FN4O3/c1-2-7-3-4-17-13-11(10(7)16)18-6-19(13)14-9(15)12(21)8(5-20)22-14/h4,6-10,12,14,20-21H,2-3,5,16H2,1H3
InChIKeyKGEWVGWONBTDBQ-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.60
Rot. Bonds3

About 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 123238254) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID123238254
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Name5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCC1CC=Nc2c(ncn2C2OC(CO)C(O)C2F)C1N
InChIInChI=1S/C14H21FN4O3/c1-2-7-3-4-17-13-11(10(7)16)18-6-19(13)14-9(15)12(21)8(5-20)22-14/h4,6-10,12,14,20-21H,2-3,5,16H2,1H3
InChIKeyKGEWVGWONBTDBQ-UHFFFAOYSA-N
XLogP0.60
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-1-methyl-6H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10221419
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
(2R,3R,4S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57308895
(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
CID 142047186
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753

Frequently Asked Questions

What is the IUPAC name of 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 123238254) is 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CCC1CC=Nc2c(ncn2C2OC(CO)C(O)C2F)C1N.
What is the InChIKey of 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KGEWVGWONBTDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-2-7-3-4-17-13-11(10(7)16)18-6-19(13)14-9(15)12(21)8(5-20)22-14/h4,6-10,12,14,20-21H,2-3,5,16H2,1H3.
What are the key properties of 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 312.35 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 123238254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).