(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C18H15ClFN3O3 — CID 51420933

IUPAC(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccn(Cc3c(F)cccc3Cl)n1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C18H15ClFN3O3/c19-10-2-1-3-11(20)9(10)8-22-7-6-14(21-22)23-17(24)15-12-4-5-13(26-12)16(15)18(23)25/h1-3,6-7,12-13,15-16H,4-5,8H2/t12-,13+,15-,16+
InChIKeyQSNPNEDWJULGTD-SDSIWUNFSA-N
MW375.79 g/mol
LogP2.39
Rot. Bonds3

About (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51420933) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51420933
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC Name(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccn(Cc3c(F)cccc3Cl)n1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C18H15ClFN3O3/c19-10-2-1-3-11(20)9(10)8-22-7-6-14(21-22)23-17(24)15-12-4-5-13(26-12)16(15)18(23)25/h1-3,6-7,12-13,15-16H,4-5,8H2/t12-,13+,15-,16+
InChIKeyQSNPNEDWJULGTD-SDSIWUNFSA-N
XLogP2.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
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 (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51420933) is (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccn(Cc3c(F)cccc3Cl)n1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QSNPNEDWJULGTD-SDSIWUNFSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c19-10-2-1-3-11(20)9(10)8-22-7-6-14(21-22)23-17(24)15-12-4-5-13(26-12)16(15)18(23)25/h1-3,6-7,12-13,15-16H,4-5,8H2/t12-,13+,15-,16+.
What are the key properties of (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 375.79 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 51420933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).