(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C19H19Cl2FN2O — CID 23879138

IUPAC(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19Cl2FN2O/c20-17-7-4-15(12-18(17)21)19(25)24-9-1-8-23(10-11-24)13-14-2-5-16(22)6-3-14/h2-7,12H,1,8-11,13H2
InChIKeyLAFGDKYYPCNDHC-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.48
Rot. Bonds3

About (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23879138) has the molecular formula C19H19Cl2FN2O and a molecular weight of 381.28 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23879138
Molecular FormulaC19H19Cl2FN2O
Molecular Weight381.28 g/mol
Exact Mass380.09
IUPAC Name(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19Cl2FN2O/c20-17-7-4-15(12-18(17)21)19(25)24-9-1-8-23(10-11-24)13-14-2-5-16(22)6-3-14/h2-7,12H,1,8-11,13H2
InChIKeyLAFGDKYYPCNDHC-UHFFFAOYSA-N
XLogP4.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56546017
(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 152646882
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 23879138) is (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LAFGDKYYPCNDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O/c20-17-7-4-15(12-18(17)21)19(25)24-9-1-8-23(10-11-24)13-14-2-5-16(22)6-3-14/h2-7,12H,1,8-11,13H2.
What are the key properties of (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 381.28 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).