(4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol

C19H23FN2O2 — CID 110128684

IUPAC(4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol
SMILESCc1ccc(CN2CC[C@H](Oc3ccc(F)cc3)[C@@H](O)CC2)cn1
InChIInChI=1S/C19H23FN2O2/c1-14-2-3-15(12-21-14)13-22-10-8-18(23)19(9-11-22)24-17-6-4-16(20)5-7-17/h2-7,12,18-19,23H,8-11,13H2,1H3/t18-,19-/m0/s1
InChIKeySYHWSBORMHWGSY-OALUTQOASA-N
MW330.40 g/mol
LogP2.93
Rot. Bonds4

About (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol

(4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol (PubChem CID 110128684) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol
PubChem CID110128684
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol
SMILESCc1ccc(CN2CC[C@H](Oc3ccc(F)cc3)[C@@H](O)CC2)cn1
InChIInChI=1S/C19H23FN2O2/c1-14-2-3-15(12-21-14)13-22-10-8-18(23)19(9-11-22)24-17-6-4-16(20)5-7-17/h2-7,12,18-19,23H,8-11,13H2,1H3/t18-,19-/m0/s1
InChIKeySYHWSBORMHWGSY-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

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Related Compounds

5-ethyl-1-[(6-methyl-3-pyridinyl)methyl]-1,4-diazepane
CID 62993018
(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154889483
4-(4-fluorophenoxy)-1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidine
CID 167746466
(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
CID 110128622
1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane
CID 134406086
4-ethoxy-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55959674
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
1-[1-[(6-methyl-3-pyridinyl)methyl]azetidin-3-yl]piperazine
CID 104822700

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol?
The IUPAC name of (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol (CID 110128684) is (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol is Cc1ccc(CN2CC[C@H](Oc3ccc(F)cc3)[C@@H](O)CC2)cn1.
What is the InChIKey of (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol?
The InChIKey is SYHWSBORMHWGSY-OALUTQOASA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-14-2-3-15(12-21-14)13-22-10-8-18(23)19(9-11-22)24-17-6-4-16(20)5-7-17/h2-7,12,18-19,23H,8-11,13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol?
(4S,5S)-5-(4-fluorophenoxy)-1-[(6-methyl-3-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-(4-fluorophenoxy)-1-[(6-methyl-3-pyridinyl)methyl]azepan-4-ol is sourced from PubChem (CID 110128684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).