7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one

C19H17ClF3N3O4 — CID 75068433

IUPAC7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one
SMILESCC(N1Cc2cc(-c3cc(C(=O)N4CCOCC4)no3)cc(Cl)c2C1=O)C(F)(F)F
InChIInChI=1S/C19H17ClF3N3O4/c1-10(19(21,22)23)26-9-12-6-11(7-13(20)16(12)18(26)28)15-8-14(24-30-15)17(27)25-2-4-29-5-3-25/h6-8,10H,2-5,9H2,1H3
InChIKeyKLQKDEYZJOWXGF-UHFFFAOYSA-N
MW443.81 g/mol
LogP3.37
Rot. Bonds3

About 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one

7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one (PubChem CID 75068433) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one
PubChem CID75068433
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC Name7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one
SMILESCC(N1Cc2cc(-c3cc(C(=O)N4CCOCC4)no3)cc(Cl)c2C1=O)C(F)(F)F
InChIInChI=1S/C19H17ClF3N3O4/c1-10(19(21,22)23)26-9-12-6-11(7-13(20)16(12)18(26)28)15-8-14(24-30-15)17(27)25-2-4-29-5-3-25/h6-8,10H,2-5,9H2,1H3
InChIKeyKLQKDEYZJOWXGF-UHFFFAOYSA-N
XLogP3.37
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one (CID 75068433) is 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one is CC(N1Cc2cc(-c3cc(C(=O)N4CCOCC4)no3)cc(Cl)c2C1=O)C(F)(F)F.
What is the InChIKey of 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one?
The InChIKey is KLQKDEYZJOWXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4/c1-10(19(21,22)23)26-9-12-6-11(7-13(20)16(12)18(26)28)15-8-14(24-30-15)17(27)25-2-4-29-5-3-25/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one?
7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one has a molecular weight of 443.81 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 75068433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).