(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol

C19H23NO4 — CID 10568359

IUPAC(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
SMILESO[C@@H]1[C@@H](O)[C@@H](O)CN(C(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C19H23NO4/c21-15-11-20(12-16(22)19(24)18(15)23)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-19,21-24H,11-12H2/t15-,16-,18-,19-/m0/s1
InChIKeyNNDIVXWVDKLGTI-CAMMJAKZSA-N
MW329.40 g/mol
LogP0.54
Rot. Bonds3

About (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol

(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol (PubChem CID 10568359) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
PubChem CID10568359
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
SMILESO[C@@H]1[C@@H](O)[C@@H](O)CN(C(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C19H23NO4/c21-15-11-20(12-16(22)19(24)18(15)23)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-19,21-24H,11-12H2/t15-,16-,18-,19-/m0/s1
InChIKeyNNDIVXWVDKLGTI-CAMMJAKZSA-N
XLogP0.54
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol?
The IUPAC name of (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol (CID 10568359) is (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol.
What is the SMILES notation for (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol?
The canonical SMILES for (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol is O[C@@H]1[C@@H](O)[C@@H](O)CN(C(c2ccccc2)c2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol?
The InChIKey is NNDIVXWVDKLGTI-CAMMJAKZSA-N. The full InChI is InChI=1S/C19H23NO4/c21-15-11-20(12-16(22)19(24)18(15)23)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-19,21-24H,11-12H2/t15-,16-,18-,19-/m0/s1.
What are the key properties of (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol?
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol has a molecular weight of 329.40 g/mol, XLogP of 0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol is sourced from PubChem (CID 10568359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).