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

C25H29N3O3 — CID 110130795

IUPACN-[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
SMILESCC(=O)Nc1ccc(C(=O)N2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cc1
InChIInChI=1S/C25H29N3O3/c1-17(29)26-21-13-11-20(12-14-21)25(31)28-22-10-6-7-15-27(18(2)30)24(22)16-23(28)19-8-4-3-5-9-19/h3-5,8-9,11-14,22-24H,6-7,10,15-16H2,1-2H3,(H,26,29)/t22-,23-,24+/m0/s1
InChIKeyRGPDOWOUSJKREC-KMDXXIMOSA-N
MW419.53 g/mol
LogP4.00
Rot. Bonds3

About 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

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 (PubChem CID 110130795) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID110130795
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[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
SMILESCC(=O)Nc1ccc(C(=O)N2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cc1
InChIInChI=1S/C25H29N3O3/c1-17(29)26-21-13-11-20(12-14-21)25(31)28-22-10-6-7-15-27(18(2)30)24(22)16-23(28)19-8-4-3-5-9-19/h3-5,8-9,11-14,22-24H,6-7,10,15-16H2,1-2H3,(H,26,29)/t22-,23-,24+/m0/s1
InChIKeyRGPDOWOUSJKREC-KMDXXIMOSA-N
XLogP4.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
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-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)-4-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137379
(2S)-2-amino-N-[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]propanamide
CID 119313132
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
methyl 2-[1-(4-acetamidobenzoyl)piperidin-2-yl]acetate
CID 60520995
N-[4-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 51896804
N-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]acetamide
CID 110671105
1-(4-acetamidobenzoyl)pyrrolidine-2-carboxamide
CID 110473581
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(C(=O)N2[C@H](c3ccccc3)C[C@@H]3[C@@H]2CCCCN3C(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is RGPDOWOUSJKREC-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(29)26-21-13-11-20(12-14-21)25(31)28-22-10-6-7-15-27(18(2)30)24(22)16-23(28)19-8-4-3-5-9-19/h3-5,8-9,11-14,22-24H,6-7,10,15-16H2,1-2H3,(H,26,29)/t22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.53 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110130795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).