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

C19H23FN2O2 — CID 155987584

IUPAC(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
SMILESCc1cccnc1CN1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1
InChIInChI=1S/C19H23FN2O2/c1-14-5-4-10-21-16(14)13-22-11-8-17(23)19(9-12-22)24-18-7-3-2-6-15(18)20/h2-7,10,17,19,23H,8-9,11-13H2,1H3/t17-,19-/m0/s1
InChIKeyNMURECVQZGEKCV-HKUYNNGSSA-N
MW330.40 g/mol
LogP2.93
Rot. Bonds4

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

(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol (PubChem CID 155987584) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
PubChem CID155987584
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
SMILESCc1cccnc1CN1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1
InChIInChI=1S/C19H23FN2O2/c1-14-5-4-10-21-16(14)13-22-11-8-17(23)19(9-12-22)24-18-7-3-2-6-15(18)20/h2-7,10,17,19,23H,8-9,11-13H2,1H3/t17-,19-/m0/s1
InChIKeyNMURECVQZGEKCV-HKUYNNGSSA-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

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Related Compounds

(4S,5S)-5-(3-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987585
(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol
CID 155987574
(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol
CID 110128621
(2S)-2-(2-fluorophenoxy)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 51586993
2-(2-fluorophenoxy)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 46971472
2-[[(3R,4S)-4-[(2-fluorophenyl)methyl]-3-methoxypiperidin-1-yl]methyl]-3-methylpyridine
CID 155992910
(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
CID 110128622
2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
CID 112651337
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
2-[[(3S)-3-[3-[4-(4-fluorophenyl)phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylpyridine
CID 146450991
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 112550205
N-[(4S,5S)-1-[(3-fluoro-2-pyridinyl)methyl]-5-hydroxyazepan-4-yl]acetamide
CID 110126967

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
The IUPAC name of (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol (CID 155987584) is (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol is Cc1cccnc1CN1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1.
What is the InChIKey of (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
The InChIKey is NMURECVQZGEKCV-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-14-5-4-10-21-16(14)13-22-11-8-17(23)19(9-12-22)24-18-7-3-2-6-15(18)20/h2-7,10,17,19,23H,8-9,11-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of (4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol?
(4S,5S)-5-(2-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-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol is sourced from PubChem (CID 155987584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).