1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide

C23H28N4O2 — CID 131670240

IUPAC1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide
SMILESO=C(Nc1ccccc1)N1CCC2CCN(C(=O)NCc3ccccc3)C2CC1
InChIInChI=1S/C23H28N4O2/c28-22(24-17-18-7-3-1-4-8-18)27-16-12-19-11-14-26(15-13-21(19)27)23(29)25-20-9-5-2-6-10-20/h1-10,19,21H,11-17H2,(H,24,28)(H,25,29)
InChIKeyMJTMLAOYCPTTRM-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.91
Rot. Bonds3

About 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide

1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide (PubChem CID 131670240) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide
PubChem CID131670240
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide
SMILESO=C(Nc1ccccc1)N1CCC2CCN(C(=O)NCc3ccccc3)C2CC1
InChIInChI=1S/C23H28N4O2/c28-22(24-17-18-7-3-1-4-8-18)27-16-12-19-11-14-26(15-13-21(19)27)23(29)25-20-9-5-2-6-10-20/h1-10,19,21H,11-17H2,(H,24,28)(H,25,29)
InChIKeyMJTMLAOYCPTTRM-UHFFFAOYSA-N
XLogP3.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5064762
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CID 155901269
N-benzyl-4-methylpiperidine-1-carboxamide
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1-N-phenyl-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
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4-N-[(3-chlorophenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
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2-[1-(benzylcarbamoyl)piperidin-4-yl]acetic acid
CID 79608761
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
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CID 71192982
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CID 141045958
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CID 95094068

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide?
The IUPAC name of 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide (CID 131670240) is 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide?
The canonical SMILES for 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide is O=C(Nc1ccccc1)N1CCC2CCN(C(=O)NCc3ccccc3)C2CC1.
What is the InChIKey of 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide?
The InChIKey is MJTMLAOYCPTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c28-22(24-17-18-7-3-1-4-8-18)27-16-12-19-11-14-26(15-13-21(19)27)23(29)25-20-9-5-2-6-10-20/h1-10,19,21H,11-17H2,(H,24,28)(H,25,29).
What are the key properties of 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide?
1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-6-N-phenyl-2,3,3a,4,5,7,8,8a-octahydropyrrolo[2,3-d]azepine-1,6-dicarboxamide is sourced from PubChem (CID 131670240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).