[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

C22H28N4O — CID 110137684

IUPAC[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2[C@@H](c3ccccc3)C[C@H]3[C@H]2CCCCN3C)c(C)n1
InChIInChI=1S/C22H28N4O/c1-15-18(14-23-16(2)24-15)22(27)26-19-11-7-8-12-25(3)21(19)13-20(26)17-9-5-4-6-10-17/h4-6,9-10,14,19-21H,7-8,11-13H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyBYMKVPXKZCYOON-NJYVYQBISA-N
MW364.49 g/mol
LogP3.53
Rot. Bonds2

About [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 110137684) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID110137684
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2[C@@H](c3ccccc3)C[C@H]3[C@H]2CCCCN3C)c(C)n1
InChIInChI=1S/C22H28N4O/c1-15-18(14-23-16(2)24-15)22(27)26-19-11-7-8-12-25(3)21(19)13-20(26)17-9-5-4-6-10-17/h4-6,9-10,14,19-21H,7-8,11-13H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyBYMKVPXKZCYOON-NJYVYQBISA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 110137684) is [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2[C@@H](c3ccccc3)C[C@H]3[C@H]2CCCCN3C)c(C)n1.
What is the InChIKey of [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is BYMKVPXKZCYOON-NJYVYQBISA-N. The full InChI is InChI=1S/C22H28N4O/c1-15-18(14-23-16(2)24-15)22(27)26-19-11-7-8-12-25(3)21(19)13-20(26)17-9-5-4-6-10-17/h4-6,9-10,14,19-21H,7-8,11-13H2,1-3H3/t19-,20-,21+/m1/s1.
What are the key properties of [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110137684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).