4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide

C26H26FN3O3 — CID 56546017

IUPAC4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H26FN3O3/c27-22-8-2-19(3-9-22)18-29-14-1-15-30(17-16-29)26(32)21-6-12-24(13-7-21)33-23-10-4-20(5-11-23)25(28)31/h2-13H,1,14-18H2,(H2,28,31)
InChIKeyCWFRZCYKPVQPAK-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.07
Rot. Bonds6

About 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide

4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide (PubChem CID 56546017) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
PubChem CID56546017
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H26FN3O3/c27-22-8-2-19(3-9-22)18-29-14-1-15-30(17-16-29)26(32)21-6-12-24(13-7-21)33-23-10-4-20(5-11-23)25(28)31/h2-13H,1,14-18H2,(H2,28,31)
InChIKeyCWFRZCYKPVQPAK-UHFFFAOYSA-N
XLogP4.07
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(4-fluorophenoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610437
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
4-(4-fluorophenoxy)benzamide
CID 22142233
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 33028744
3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
CID 169179173

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide (CID 56546017) is 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The InChIKey is CWFRZCYKPVQPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-22-8-2-19(3-9-22)18-29-14-1-15-30(17-16-29)26(32)21-6-12-24(13-7-21)33-23-10-4-20(5-11-23)25(28)31/h2-13H,1,14-18H2,(H2,28,31).
What are the key properties of 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide is sourced from PubChem (CID 56546017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).