4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide

C22H25F2N3O3 — CID 167969661

IUPAC4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCCCOc1ccc(F)cc1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25F2N3O3/c1-2-14-30-20-9-8-18(24)15-19(20)25-22(29)27-11-3-10-26(12-13-27)21(28)16-4-6-17(23)7-5-16/h4-9,15H,2-3,10-14H2,1H3,(H,25,29)
InChIKeyMPMXDOIYGBINAD-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.13
Rot. Bonds5

About 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide

4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 167969661) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide
PubChem CID167969661
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCCCOc1ccc(F)cc1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25F2N3O3/c1-2-14-30-20-9-8-18(24)15-19(20)25-22(29)27-11-3-10-26(12-13-27)21(28)16-4-6-17(23)7-5-16/h4-9,15H,2-3,10-14H2,1H3,(H,25,29)
InChIKeyMPMXDOIYGBINAD-UHFFFAOYSA-N
XLogP4.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112825360
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824486
2-[4-(3-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55376290
N-(2,5-diethoxyphenyl)pyrrolidine-1-carboxamide
CID 115581858
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide (CID 167969661) is 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide is CCCOc1ccc(F)cc1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MPMXDOIYGBINAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-2-14-30-20-9-8-18(24)15-19(20)25-22(29)27-11-3-10-26(12-13-27)21(28)16-4-6-17(23)7-5-16/h4-9,15H,2-3,10-14H2,1H3,(H,25,29).
What are the key properties of 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide?
4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167969661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).