(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C26H29ClN4O2 — CID 155984546

IUPAC(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C26H29ClN4O2/c1-26-16-19(14-17-6-3-2-4-7-17)31(22(26)8-5-9-24(32)30-26)25(33)13-12-23-28-20-11-10-18(27)15-21(20)29-23/h2-4,6-7,10-11,15,19,22H,5,8-9,12-14,16H2,1H3,(H,28,29)(H,30,32)/t19-,22+,26+/m1/s1
InChIKeyVKIYGBYZSYEKOH-GSPPDTAYSA-N
MW465.00 g/mol
LogP4.42
Rot. Bonds5

About (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 155984546) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID155984546
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C26H29ClN4O2/c1-26-16-19(14-17-6-3-2-4-7-17)31(22(26)8-5-9-24(32)30-26)25(33)13-12-23-28-20-11-10-18(27)15-21(20)29-23/h2-4,6-7,10-11,15,19,22H,5,8-9,12-14,16H2,1H3,(H,28,29)(H,30,32)/t19-,22+,26+/m1/s1
InChIKeyVKIYGBYZSYEKOH-GSPPDTAYSA-N
XLogP4.42
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 155984546) is (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)[C@H]1CCCC(=O)N2.
What is the InChIKey of (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is VKIYGBYZSYEKOH-GSPPDTAYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-26-16-19(14-17-6-3-2-4-7-17)31(22(26)8-5-9-24(32)30-26)25(33)13-12-23-28-20-11-10-18(27)15-21(20)29-23/h2-4,6-7,10-11,15,19,22H,5,8-9,12-14,16H2,1H3,(H,28,29)(H,30,32)/t19-,22+,26+/m1/s1.
What are the key properties of (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 465.00 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 155984546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).