4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C21H21F2N3O3 — CID 112815473

IUPAC4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3O3/c22-16-8-6-15(7-9-16)20(28)24-14-19(27)25-10-3-11-26(13-12-25)21(29)17-4-1-2-5-18(17)23/h1-2,4-9H,3,10-14H2,(H,24,28)
InChIKeyBPEPAIYGIGTDFP-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.07
Rot. Bonds4

About 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 112815473) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID112815473
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3O3/c22-16-8-6-15(7-9-16)20(28)24-14-19(27)25-10-3-11-26(13-12-25)21(29)17-4-1-2-5-18(17)23/h1-2,4-9H,3,10-14H2,(H,24,28)
InChIKeyBPEPAIYGIGTDFP-UHFFFAOYSA-N
XLogP2.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 26590726
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 78852451
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108545003
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
4-fluoro-N-[2-oxo-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 46413222
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 25166706
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
CID 78850069
CID 88975999
CID 88975999

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 112815473) is 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is BPEPAIYGIGTDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-16-8-6-15(7-9-16)20(28)24-14-19(27)25-10-3-11-26(13-12-25)21(29)17-4-1-2-5-18(17)23/h1-2,4-9H,3,10-14H2,(H,24,28).
What are the key properties of 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 401.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 112815473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).