5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

C20H20ClN3O — CID 91311955

IUPAC5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESClc1cccc(N2CCCc3oc(C4=CCCC=C/C=N\4)nc3C2)c1
InChIInChI=1S/C20H20ClN3O/c21-15-7-5-8-16(13-15)24-12-6-10-19-18(14-24)23-20(25-19)17-9-3-1-2-4-11-22-17/h2,4-5,7-9,11,13H,1,3,6,10,12,14H2/b4-2?,17-9?,22-11-
InChIKeyRCDCWSYEBBIYMV-USMCMRKFSA-N
MW353.85 g/mol
LogP5.04
Rot. Bonds2

About 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 91311955) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID91311955
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESClc1cccc(N2CCCc3oc(C4=CCCC=C/C=N\4)nc3C2)c1
InChIInChI=1S/C20H20ClN3O/c21-15-7-5-8-16(13-15)24-12-6-10-19-18(14-24)23-20(25-19)17-9-3-1-2-4-11-22-17/h2,4-5,7-9,11,13H,1,3,6,10,12,14H2/b4-2?,17-9?,22-11-
InChIKeyRCDCWSYEBBIYMV-USMCMRKFSA-N
XLogP5.04
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine with MolForge

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Related Compounds

2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 91436275
5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 91233354
1-(3-chlorophenyl)azonane
CID 145391535
3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile
CID 91585849
2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
CID 46932863
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
1-[1-(3-chlorophenyl)-5-methylpyrrol-3-yl]piperidine
CID 70283217
5-(3,5-difluorophenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 46932860
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 34309417
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112724317
10-(3-chlorophenyl)-6,10-diazaspiro[4.6]undecane
CID 64944935
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 91311955) is 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is Clc1cccc(N2CCCc3oc(C4=CCCC=C/C=N\4)nc3C2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is RCDCWSYEBBIYMV-USMCMRKFSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-15-7-5-8-16(13-15)24-12-6-10-19-18(14-24)23-20(25-19)17-9-3-1-2-4-11-22-17/h2,4-5,7-9,11,13H,1,3,6,10,12,14H2/b4-2?,17-9?,22-11-.
What are the key properties of 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 353.85 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 91311955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).