[3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C20H22FNO3 — CID 56881953

IUPAC[3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C20H22FNO3/c21-18-7-5-15(6-8-18)16-3-1-4-17(13-16)19(24)22-11-2-9-20(25,14-23)10-12-22/h1,3-8,13,23,25H,2,9-12,14H2
InChIKeyUAUOSNRMKQJGEK-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.84
Rot. Bonds3

About [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

[3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 56881953) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID56881953
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C20H22FNO3/c21-18-7-5-15(6-8-18)16-3-1-4-17(13-16)19(24)22-11-2-9-20(25,14-23)10-12-22/h1,3-8,13,23,25H,2,9-12,14H2
InChIKeyUAUOSNRMKQJGEK-UHFFFAOYSA-N
XLogP2.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 56881953) is [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCC(O)(CO)CC1.
What is the InChIKey of [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is UAUOSNRMKQJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-18-7-5-15(6-8-18)16-3-1-4-17(13-16)19(24)22-11-2-9-20(25,14-23)10-12-22/h1,3-8,13,23,25H,2,9-12,14H2.
What are the key properties of [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
[3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 343.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)phenyl]-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 56881953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).