[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone

C22H26N2O2 — CID 110137634

IUPAC[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3NCCCC[C@@H]32)c1
InChIInChI=1S/C22H26N2O2/c1-26-18-11-7-10-17(14-18)22(25)24-15-19(16-8-3-2-4-9-16)21-20(24)12-5-6-13-23-21/h2-4,7-11,14,19-21,23H,5-6,12-13,15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyFBBLPWKTMRBMIS-ACRUOGEOSA-N
MW350.46 g/mol
LogP3.45
Rot. Bonds3

About [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone

[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 110137634) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID110137634
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3NCCCC[C@@H]32)c1
InChIInChI=1S/C22H26N2O2/c1-26-18-11-7-10-17(14-18)22(25)24-15-19(16-8-3-2-4-9-16)21-20(24)12-5-6-13-23-21/h2-4,7-11,14,19-21,23H,5-6,12-13,15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyFBBLPWKTMRBMIS-ACRUOGEOSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-(3-methoxyphenyl)methanone
CID 92599599
(3-methoxyphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62273189
(3-methoxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256589
[(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
1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126417250
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595522
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549390
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 92601541
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one
CID 92585418
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913273

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone (CID 110137634) is [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3NCCCC[C@@H]32)c1.
What is the InChIKey of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is FBBLPWKTMRBMIS-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-18-11-7-10-17(14-18)22(25)24-15-19(16-8-3-2-4-9-16)21-20(24)12-5-6-13-23-21/h2-4,7-11,14,19-21,23H,5-6,12-13,15H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone?
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 350.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 110137634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).