2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

C21H22FN3O — CID 91436275

IUPAC2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCCC1C=CC=C(c2nc3c(o2)CCCN(c2cccc(F)c2)C3)N=C1
InChIInChI=1S/C21H22FN3O/c1-2-15-6-3-9-18(23-13-15)21-24-19-14-25(11-5-10-20(19)26-21)17-8-4-7-16(22)12-17/h3-4,6-9,12-13,15H,2,5,10-11,14H2,1H3
InChIKeyJSONBFAKKIFXGS-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.77
Rot. Bonds3

About 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 91436275) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID91436275
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCCC1C=CC=C(c2nc3c(o2)CCCN(c2cccc(F)c2)C3)N=C1
InChIInChI=1S/C21H22FN3O/c1-2-15-6-3-9-18(23-13-15)21-24-19-14-25(11-5-10-20(19)26-21)17-8-4-7-16(22)12-17/h3-4,6-9,12-13,15H,2,5,10-11,14H2,1H3
InChIKeyJSONBFAKKIFXGS-UHFFFAOYSA-N
XLogP4.77
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 91311955
5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 91445234
5-(3,5-difluorophenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 46932860
5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 91233354
5-(5-fluoro-2-methylphenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58076728
5-(3-fluoro-5-methylphenyl)-2-(1,3-oxazol-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58077208
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CID 171539689
N-(cyclopentylmethyl)-5-ethyl-1-(3-fluorophenyl)piperidin-3-amine
CID 83997929
N-(cyclohexylmethyl)-5-ethyl-1-(3-fluorophenyl)piperidin-3-amine
CID 83998621
3-(3-fluorophenyl)-5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922826
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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 91436275) is 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is CCC1C=CC=C(c2nc3c(o2)CCCN(c2cccc(F)c2)C3)N=C1.
What is the InChIKey of 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is JSONBFAKKIFXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-2-15-6-3-9-18(23-13-15)21-24-19-14-25(11-5-10-20(19)26-21)17-8-4-7-16(22)12-17/h3-4,6-9,12-13,15H,2,5,10-11,14H2,1H3.
What are the key properties of 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 351.43 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 91436275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).