[5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone

C22H20FN3O2 — CID 70972433

IUPAC[5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C=C(C2=NCCO2)C2Nc3ccccc3C2CC1
InChIInChI=1S/C22H20FN3O2/c23-15-7-5-14(6-8-15)22(27)26-11-9-17-16-3-1-2-4-19(16)25-20(17)18(13-26)21-24-10-12-28-21/h1-8,13,17,20,25H,9-12H2
InChIKeyWOYPHCKZOWKSGB-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.56
Rot. Bonds2

About [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone

[5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone (PubChem CID 70972433) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone
PubChem CID70972433
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name[5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C=C(C2=NCCO2)C2Nc3ccccc3C2CC1
InChIInChI=1S/C22H20FN3O2/c23-15-7-5-14(6-8-15)22(27)26-11-9-17-16-3-1-2-4-19(16)25-20(17)18(13-26)21-24-10-12-28-21/h1-8,13,17,20,25H,9-12H2
InChIKeyWOYPHCKZOWKSGB-UHFFFAOYSA-N
XLogP3.56
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone (CID 70972433) is [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C=C(C2=NCCO2)C2Nc3ccccc3C2CC1.
What is the InChIKey of [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is WOYPHCKZOWKSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c23-15-7-5-14(6-8-15)22(27)26-11-9-17-16-3-1-2-4-19(16)25-20(17)18(13-26)21-24-10-12-28-21/h1-8,13,17,20,25H,9-12H2.
What are the key properties of [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone?
[5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 377.42 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,5-dihydro-1,3-oxazol-2-yl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indol-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 70972433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).