(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol

C20H23NO2 — CID 45101702

IUPAC(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol
SMILESO[C@H]1CN(Cc2ccccc2)CC=C[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H23NO2/c22-19-15-21(14-17-8-3-1-4-9-17)13-7-12-20(19)23-16-18-10-5-2-6-11-18/h1-12,19-20,22H,13-16H2/t19-,20-/m0/s1
InChIKeyFSFPIDHVRCZSIX-PMACEKPBSA-N
MW309.41 g/mol
LogP3.00
Rot. Bonds5

About (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol

(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol (PubChem CID 45101702) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol
PubChem CID45101702
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol
SMILESO[C@H]1CN(Cc2ccccc2)CC=C[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H23NO2/c22-19-15-21(14-17-8-3-1-4-9-17)13-7-12-20(19)23-16-18-10-5-2-6-11-18/h1-12,19-20,22H,13-16H2/t19-,20-/m0/s1
InChIKeyFSFPIDHVRCZSIX-PMACEKPBSA-N
XLogP3.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol
CID 50906529
(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine
CID 45101703
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
1-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 75583196
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol?
The IUPAC name of (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol (CID 45101702) is (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol.
What is the SMILES notation for (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol?
The canonical SMILES for (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol is O[C@H]1CN(Cc2ccccc2)CC=C[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol?
The InChIKey is FSFPIDHVRCZSIX-PMACEKPBSA-N. The full InChI is InChI=1S/C20H23NO2/c22-19-15-21(14-17-8-3-1-4-9-17)13-7-12-20(19)23-16-18-10-5-2-6-11-18/h1-12,19-20,22H,13-16H2/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol?
(3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol has a molecular weight of 309.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-phenylmethoxy-2,3,4,7-tetrahydroazepin-3-ol is sourced from PubChem (CID 45101702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).