(3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C19H18ClFN4O3 — CID 134804907

IUPAC(3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1cncc(NC(=O)C2=NO[C@@H]3CN(Cc4ccc(F)c(Cl)c4)C[C@H]23)c1
InChIInChI=1S/C19H18ClFN4O3/c1-27-13-5-12(6-22-7-13)23-19(26)18-14-9-25(10-17(14)28-24-18)8-11-2-3-16(21)15(20)4-11/h2-7,14,17H,8-10H2,1H3,(H,23,26)/t14-,17+/m0/s1
InChIKeyOKKYHWRWPKWYLK-WMLDXEAASA-N
MW404.83 g/mol
LogP2.71
Rot. Bonds5

About (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134804907) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134804907
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name(3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1cncc(NC(=O)C2=NO[C@@H]3CN(Cc4ccc(F)c(Cl)c4)C[C@H]23)c1
InChIInChI=1S/C19H18ClFN4O3/c1-27-13-5-12(6-22-7-13)23-19(26)18-14-9-25(10-17(14)28-24-18)8-11-2-3-16(21)15(20)4-11/h2-7,14,17H,8-10H2,1H3,(H,23,26)/t14-,17+/m0/s1
InChIKeyOKKYHWRWPKWYLK-WMLDXEAASA-N
XLogP2.71
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134804907) is (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is COc1cncc(NC(=O)C2=NO[C@@H]3CN(Cc4ccc(F)c(Cl)c4)C[C@H]23)c1.
What is the InChIKey of (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is OKKYHWRWPKWYLK-WMLDXEAASA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c1-27-13-5-12(6-22-7-13)23-19(26)18-14-9-25(10-17(14)28-24-18)8-11-2-3-16(21)15(20)4-11/h2-7,14,17H,8-10H2,1H3,(H,23,26)/t14-,17+/m0/s1.
What are the key properties of (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134804907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).