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

C22H26N4O2 — CID 110138103

IUPAC1-[(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
SMILESCC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2C(=O)c1cnc(C)cn1
InChIInChI=1S/C22H26N4O2/c1-15-13-24-18(14-23-15)22(28)25-11-7-6-10-19-21(25)12-20(26(19)16(2)27)17-8-4-3-5-9-17/h3-5,8-9,13-14,19-21H,6-7,10-12H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyOFVHSVLCMDJBPS-PCCBWWKXSA-N
MW378.48 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 110138103) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110138103
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[(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
SMILESCC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2C(=O)c1cnc(C)cn1
InChIInChI=1S/C22H26N4O2/c1-15-13-24-18(14-23-15)22(28)25-11-7-6-10-19-21(25)12-20(26(19)16(2)27)17-8-4-3-5-9-17/h3-5,8-9,13-14,19-21H,6-7,10-12H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyOFVHSVLCMDJBPS-PCCBWWKXSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137379
1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
CID 64561466
(5-methylpyrazin-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42942674
8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201845
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
(2-benzylpyrrolidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42940211
[(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
1-(5-methylpyrazine-2-carbonyl)piperidine-2-carbonitrile
CID 114031881
(5-methylpyrazin-2-yl)-[2-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110270861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2C(=O)c1cnc(C)cn1.
What is the InChIKey of 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?
The InChIKey is OFVHSVLCMDJBPS-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-13-24-18(14-23-15)22(28)25-11-7-6-10-19-21(25)12-20(26(19)16(2)27)17-8-4-3-5-9-17/h3-5,8-9,13-14,19-21H,6-7,10-12H2,1-2H3/t19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.48 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110138103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).