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

C19H20ClFN2O2 — CID 37015958

IUPAC(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClFN2O2/c20-15-4-7-18(24)17(12-15)19(25)23-9-1-8-22(10-11-23)13-14-2-5-16(21)6-3-14/h2-7,12,24H,1,8-11,13H2
InChIKeyUEAFSCLQSPQGTP-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.53
Rot. Bonds3

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

(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 37015958) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID37015958
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClFN2O2/c20-15-4-7-18(24)17(12-15)19(25)23-9-1-8-22(10-11-23)13-14-2-5-16(21)6-3-14/h2-7,12,24H,1,8-11,13H2
InChIKeyUEAFSCLQSPQGTP-UHFFFAOYSA-N
XLogP3.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 154914602
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19515045
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 37015958) is (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1cc(Cl)ccc1O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is UEAFSCLQSPQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c20-15-4-7-18(24)17(12-15)19(25)23-9-1-8-22(10-11-23)13-14-2-5-16(21)6-3-14/h2-7,12,24H,1,8-11,13H2.
What are the key properties of (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 362.83 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 37015958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).