(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C18H19FN2O3 — CID 86801395

IUPAC(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(O)cc(O)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2O3/c19-14-2-4-15(5-3-14)20-6-1-7-21(9-8-20)18(24)13-10-16(22)12-17(23)11-13/h2-5,10-12,22-23H,1,6-9H2
InChIKeyQLQDCMBJKGMABK-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.59
Rot. Bonds2

About (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 86801395) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID86801395
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(O)cc(O)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2O3/c19-14-2-4-15(5-3-14)20-6-1-7-21(9-8-20)18(24)13-10-16(22)12-17(23)11-13/h2-5,10-12,22-23H,1,6-9H2
InChIKeyQLQDCMBJKGMABK-UHFFFAOYSA-N
XLogP2.59
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 87030057
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[4-(4-fluorophenyl)piperazin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 2106289
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109173653

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 86801395) is (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(O)cc(O)c1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QLQDCMBJKGMABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-14-2-4-15(5-3-14)20-6-1-7-21(9-8-20)18(24)13-10-16(22)12-17(23)11-13/h2-5,10-12,22-23H,1,6-9H2.
What are the key properties of (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 330.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86801395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).