(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol

C19H23FN2O2 — CID 155987585

IUPAC(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
SMILESCc1cccnc1CN1CC[C@H](Oc2cccc(F)c2)[C@@H](O)CC1
InChIInChI=1S/C19H23FN2O2/c1-14-4-3-9-21-17(14)13-22-10-7-18(23)19(8-11-22)24-16-6-2-5-15(20)12-16/h2-6,9,12,18-19,23H,7-8,10-11,13H2,1H3/t18-,19-/m0/s1
InChIKeyCVYWNJFUKMYDFU-OALUTQOASA-N
MW330.40 g/mol
LogP2.93
Rot. Bonds4

About (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol

(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol (PubChem CID 155987585) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
PubChem CID155987585
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
SMILESCc1cccnc1CN1CC[C@H](Oc2cccc(F)c2)[C@@H](O)CC1
InChIInChI=1S/C19H23FN2O2/c1-14-4-3-9-21-17(14)13-22-10-7-18(23)19(8-11-22)24-16-6-2-5-15(20)12-16/h2-6,9,12,18-19,23H,7-8,10-11,13H2,1H3/t18-,19-/m0/s1
InChIKeyCVYWNJFUKMYDFU-OALUTQOASA-N
XLogP2.93
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584
trans-(1R,2R)-2-(3-fluorophenoxy)cyclohexan-1-ol
CID 102732532
2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
CID 112651337
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 112550205
4-(3-fluorophenoxy)-1-[(2-methylpyrazol-3-yl)methyl]piperidine
CID 46981142
2-[(3-fluoroazetidin-1-yl)methyl]-3-methylpyridine
CID 130684002
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
2-[[(3S)-3-[3-[4-(4-fluorophenyl)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylpyridine
CID 146450991
2-(3,5-difluorophenyl)-5-methyl-4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole
CID 30956715
2-[[(3R,4S)-4-[(2-fluorophenyl)methyl]-3-methoxypiperidin-1-yl]methyl]-3-methylpyridine
CID 155992910
(3S,4S)-3-(3-fluorophenoxy)-4-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110145924

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
The IUPAC name of (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol (CID 155987585) is (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol is Cc1cccnc1CN1CC[C@H](Oc2cccc(F)c2)[C@@H](O)CC1.
What is the InChIKey of (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
The InChIKey is CVYWNJFUKMYDFU-OALUTQOASA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-14-4-3-9-21-17(14)13-22-10-7-18(23)19(8-11-22)24-16-6-2-5-15(20)12-16/h2-6,9,12,18-19,23H,7-8,10-11,13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol has a molecular weight of 330.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol is sourced from PubChem (CID 155987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).