1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone

C31H35NO3 — CID 157372623

IUPAC1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Cc4cccnc4C)cc3COC[C@H]2C1
InChIInChI=1S/C31H35NO3/c1-3-30(34)13-14-31(18-23-8-5-4-6-9-23)27(19-30)21-35-20-26-16-25(11-12-28(26)31)29(33)17-24-10-7-15-32-22(24)2/h4-12,15-16,27,34H,3,13-14,17-21H2,1-2H3/t27-,30-,31+/m1/s1
InChIKeyRPFIERGMNKIEFT-UPHHSBJESA-N
MW469.63 g/mol
LogP5.77
Rot. Bonds6

About 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone

1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 157372623) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID157372623
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Cc4cccnc4C)cc3COC[C@H]2C1
InChIInChI=1S/C31H35NO3/c1-3-30(34)13-14-31(18-23-8-5-4-6-9-23)27(19-30)21-35-20-26-16-25(11-12-28(26)31)29(33)17-24-10-7-15-32-22(24)2/h4-12,15-16,27,34H,3,13-14,17-21H2,1-2H3/t27-,30-,31+/m1/s1
InChIKeyRPFIERGMNKIEFT-UPHHSBJESA-N
XLogP5.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone (CID 157372623) is 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone is CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Cc4cccnc4C)cc3COC[C@H]2C1.
What is the InChIKey of 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is RPFIERGMNKIEFT-UPHHSBJESA-N. The full InChI is InChI=1S/C31H35NO3/c1-3-30(34)13-14-31(18-23-8-5-4-6-9-23)27(19-30)21-35-20-26-16-25(11-12-28(26)31)29(33)17-24-10-7-15-32-22(24)2/h4-12,15-16,27,34H,3,13-14,17-21H2,1-2H3/t27-,30-,31+/m1/s1.
What are the key properties of 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone?
1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 469.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 157372623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).