(4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone

C22H19FN2O2 — CID 66609209

IUPAC(4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2nc(/C=C/c3ccccc3)oc2CC1
InChIInChI=1S/C22H19FN2O2/c23-18-9-7-17(8-10-18)22(26)25-14-12-19-20(13-15-25)27-21(24-19)11-6-16-4-2-1-3-5-16/h1-11H,12-15H2/b11-6+
InChIKeyFAORBABIKDMTGL-IZZDOVSWSA-N
MW362.40 g/mol
LogP4.23
Rot. Bonds3

About (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone

(4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone (PubChem CID 66609209) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone
PubChem CID66609209
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name(4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2nc(/C=C/c3ccccc3)oc2CC1
InChIInChI=1S/C22H19FN2O2/c23-18-9-7-17(8-10-18)22(26)25-14-12-19-20(13-15-25)27-21(24-19)11-6-16-4-2-1-3-5-16/h1-11H,12-15H2/b11-6+
InChIKeyFAORBABIKDMTGL-IZZDOVSWSA-N
XLogP4.23
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone (CID 66609209) is (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone is O=C(c1ccc(F)cc1)N1CCc2nc(/C=C/c3ccccc3)oc2CC1.
What is the InChIKey of (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone?
The InChIKey is FAORBABIKDMTGL-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H19FN2O2/c23-18-9-7-17(8-10-18)22(26)25-14-12-19-20(13-15-25)27-21(24-19)11-6-16-4-2-1-3-5-16/h1-11H,12-15H2/b11-6+.
What are the key properties of (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone?
(4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone has a molecular weight of 362.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-[(E)-2-phenylethenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl]methanone is sourced from PubChem (CID 66609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).