N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide

C19H20ClFN4O3 — CID 87019481

IUPACN-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClFN4O3/c20-17-12-16(25(27)28)6-7-18(17)22-19(26)13-23-8-1-9-24(11-10-23)15-4-2-14(21)3-5-15/h2-7,12H,1,8-11,13H2,(H,22,26)
InChIKeySIOSSPCKVQOAPP-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.54
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide

N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 87019481) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID87019481
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClFN4O3/c20-17-12-16(25(27)28)6-7-18(17)22-19(26)13-23-8-1-9-24(11-10-23)15-4-2-14(21)3-5-15/h2-7,12H,1,8-11,13H2,(H,22,26)
InChIKeySIOSSPCKVQOAPP-UHFFFAOYSA-N
XLogP3.54
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019468
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 8591691
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
N-(2-cyano-4-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 29325723
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
N-(4-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704214

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide (CID 87019481) is N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is SIOSSPCKVQOAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c20-17-12-16(25(27)28)6-7-18(17)22-19(26)13-23-8-1-9-24(11-10-23)15-4-2-14(21)3-5-15/h2-7,12H,1,8-11,13H2,(H,22,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 406.85 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 87019481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).