3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide

C19H21N3O4 — CID 51187320

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
SMILESCc1nc2cc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)ccc2o1
InChIInChI=1S/C19H21N3O4/c1-11-20-15-10-12(6-7-16(15)26-11)21-17(23)8-9-22-18(24)13-4-2-3-5-14(13)19(22)25/h6-7,10,13-14H,2-5,8-9H2,1H3,(H,21,23)
InChIKeyFWCOIWFCNOWNCY-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.64
Rot. Bonds4

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide (PubChem CID 51187320) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
PubChem CID51187320
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
SMILESCc1nc2cc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)ccc2o1
InChIInChI=1S/C19H21N3O4/c1-11-20-15-10-12(6-7-16(15)26-11)21-17(23)8-9-22-18(24)13-4-2-3-5-14(13)19(22)25/h6-7,10,13-14H,2-5,8-9H2,1H3,(H,21,23)
InChIKeyFWCOIWFCNOWNCY-UHFFFAOYSA-N
XLogP2.64
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide (CID 51187320) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide is Cc1nc2cc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)ccc2o1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide?
The InChIKey is FWCOIWFCNOWNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11-20-15-10-12(6-7-16(15)26-11)21-17(23)8-9-22-18(24)13-4-2-3-5-14(13)19(22)25/h6-7,10,13-14H,2-5,8-9H2,1H3,(H,21,23).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide has a molecular weight of 355.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide is sourced from PubChem (CID 51187320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).