5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide

C19H20ClN3O3 — CID 44556193

IUPAC5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
InChIInChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyMCPBSUCAISQZQK-JTQLQIEISA-N
MW373.84 g/mol
LogP3.45
Rot. Bonds4

About 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide

5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 44556193) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID44556193
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
InChIInChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyMCPBSUCAISQZQK-JTQLQIEISA-N
XLogP3.45
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide (CID 44556193) is 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O.
What is the InChIKey of 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is MCPBSUCAISQZQK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N,N-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 44556193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).