3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide

C18H17ClF2N2O4 — CID 7943160

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C18H17ClF2N2O4/c19-13-9-10(5-6-14(13)27-18(20)21)22-15(24)7-8-23-16(25)11-3-1-2-4-12(11)17(23)26/h1-2,5-6,9,11-12,18H,3-4,7-8H2,(H,22,24)/t11-,12+
InChIKeySUOYKMZGWMNTKO-TXEJJXNPSA-N
MW398.79 g/mol
LogP3.22
Rot. Bonds6

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide (PubChem CID 7943160) has the molecular formula C18H17ClF2N2O4 and a molecular weight of 398.79 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
PubChem CID7943160
Molecular FormulaC18H17ClF2N2O4
Molecular Weight398.79 g/mol
Exact Mass398.08
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C18H17ClF2N2O4/c19-13-9-10(5-6-14(13)27-18(20)21)22-15(24)7-8-23-16(25)11-3-1-2-4-12(11)17(23)26/h1-2,5-6,9,11-12,18H,3-4,7-8H2,(H,22,24)/t11-,12+
InChIKeySUOYKMZGWMNTKO-TXEJJXNPSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide (CID 7943160) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
The InChIKey is SUOYKMZGWMNTKO-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H17ClF2N2O4/c19-13-9-10(5-6-14(13)27-18(20)21)22-15(24)7-8-23-16(25)11-3-1-2-4-12(11)17(23)26/h1-2,5-6,9,11-12,18H,3-4,7-8H2,(H,22,24)/t11-,12+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide has a molecular weight of 398.79 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 7943160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).