N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide

C21H25ClFN3O2 — CID 87019505

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-15(21(27)24-19-14-16(22)4-9-20(19)28-2)25-10-3-11-26(13-12-25)18-7-5-17(23)6-8-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyRLLPZAZKWTYXHS-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.03
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 87019505) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
PubChem CID87019505
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-15(21(27)24-19-14-16(22)4-9-20(19)28-2)25-10-3-11-26(13-12-25)18-7-5-17(23)6-8-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyRLLPZAZKWTYXHS-UHFFFAOYSA-N
XLogP4.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019504
N-(2,4-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46800951
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 16599145
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
N-(5-chloro-2-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4876524
N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46673136
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 55851349
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 55841803

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide (CID 87019505) is N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide is COc1ccc(Cl)cc1NC(=O)C(C)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is RLLPZAZKWTYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-15(21(27)24-19-14-16(22)4-9-20(19)28-2)25-10-3-11-26(13-12-25)18-7-5-17(23)6-8-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 405.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 87019505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).