1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

C23H30N4O — CID 110130797

IUPAC1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCCc1ncc(CN2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cn1
InChIInChI=1S/C23H30N4O/c1-3-23-24-14-18(15-25-23)16-27-20-11-7-8-12-26(17(2)28)22(20)13-21(27)19-9-5-4-6-10-19/h4-6,9-10,14-15,20-22H,3,7-8,11-13,16H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyGDQCJHBEZBTGSV-FDFHNCONSA-N
MW378.52 g/mol
LogP3.76
Rot. Bonds4

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

1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (PubChem CID 110130797) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
PubChem CID110130797
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCCc1ncc(CN2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cn1
InChIInChI=1S/C23H30N4O/c1-3-23-24-14-18(15-25-23)16-27-20-11-7-8-12-26(17(2)28)22(20)13-21(27)19-9-5-4-6-10-19/h4-6,9-10,14-15,20-22H,3,7-8,11-13,16H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyGDQCJHBEZBTGSV-FDFHNCONSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110130796
N-[4-[(2S,3aR,8aS)-4-acetyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine-1-carbonyl]phenyl]acetamide
CID 110130795
1-[(2S,3aR,8aS)-4-(5-methylpyrazine-2-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110138103
1-[(2S,3aR,8aS)-4-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137379
1-[(2R,3aS,9aR)-2-benzyl-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 110136874
1-[(2S,3aR,8aS)-4-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137405
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
1-ethyl-2-phenylazepane
CID 59678181
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (CID 110130797) is 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is CCc1ncc(CN2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cn1.
What is the InChIKey of 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The InChIKey is GDQCJHBEZBTGSV-FDFHNCONSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-23-24-14-18(15-25-23)16-27-20-11-7-8-12-26(17(2)28)22(20)13-21(27)19-9-5-4-6-10-19/h4-6,9-10,14-15,20-22H,3,7-8,11-13,16H2,1-2H3/t20-,21-,22+/m0/s1.
What are the key properties of 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is sourced from PubChem (CID 110130797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).