(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C19H23ClFN3O2 — CID 154914602

IUPAC(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.Nc1ccc(O)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2.ClH/c20-15-4-2-14(3-5-15)13-22-8-1-9-23(11-10-22)19(25)17-12-16(24)6-7-18(17)21;/h2-7,12,24H,1,8-11,13,21H2;1H
InChIKeyUWDDMLALYVGGOQ-UHFFFAOYSA-N
MW379.86 g/mol
LogP2.88
Rot. Bonds3

About (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 154914602) has the molecular formula C19H23ClFN3O2 and a molecular weight of 379.86 g/mol. Its IUPAC name is (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID154914602
Molecular FormulaC19H23ClFN3O2
Molecular Weight379.86 g/mol
Exact Mass379.15
IUPAC Name(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.Nc1ccc(O)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2.ClH/c20-15-4-2-14(3-5-15)13-22-8-1-9-23(11-10-22)19(25)17-12-16(24)6-7-18(17)21;/h2-7,12,24H,1,8-11,13,21H2;1H
InChIKeyUWDDMLALYVGGOQ-UHFFFAOYSA-N
XLogP2.88
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
(2,4-dibromophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 155541603
(2-amino-5-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107074618
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 154914602) is (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.Nc1ccc(O)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is UWDDMLALYVGGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2.ClH/c20-15-4-2-14(3-5-15)13-22-8-1-9-23(11-10-22)19(25)17-12-16(24)6-7-18(17)21;/h2-7,12,24H,1,8-11,13,21H2;1H.
What are the key properties of (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 379.86 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 154914602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).