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

C21H26N4O2 — CID 110137405

IUPAC1-[(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
SMILESCC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2C(=O)c1ccnn1C
InChIInChI=1S/C21H26N4O2/c1-15(26)25-17-10-6-7-13-24(21(27)18-11-12-22-23(18)2)20(17)14-19(25)16-8-4-3-5-9-16/h3-5,8-9,11-12,17,19-20H,6-7,10,13-14H2,1-2H3/t17-,19-,20+/m0/s1
InChIKeyMFSQFHNGHOCDSO-YSIASYRMSA-N
MW366.47 g/mol
LogP2.78
Rot. Bonds2

About 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

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 (PubChem CID 110137405) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110137405
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(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
SMILESCC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2C(=O)c1ccnn1C
InChIInChI=1S/C21H26N4O2/c1-15(26)25-17-10-6-7-13-24(21(27)18-11-12-22-23(18)2)20(17)14-19(25)16-8-4-3-5-9-16/h3-5,8-9,11-12,17,19-20H,6-7,10,13-14H2,1-2H3/t17-,19-,20+/m0/s1
InChIKeyMFSQFHNGHOCDSO-YSIASYRMSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.78
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
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-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124986438
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
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
(2-methylpyrazol-3-yl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 124995782
2-[5-(2-phenylpiperidine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482706
[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95596963
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110137678
methyl (2R)-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 79834097
1-(2-methylpyrazole-3-carbonyl)azetidine-2-carboxylic acid
CID 131052375
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2C(=O)c1ccnn1C.
What is the InChIKey of 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?
The InChIKey is MFSQFHNGHOCDSO-YSIASYRMSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(26)25-17-10-6-7-13-24(21(27)18-11-12-22-23(18)2)20(17)14-19(25)16-8-4-3-5-9-16/h3-5,8-9,11-12,17,19-20H,6-7,10,13-14H2,1-2H3/t17-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.47 g/mol, XLogP of 2.78, 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-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone is sourced from PubChem (CID 110137405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).