N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide

C26H24FN3O2 — CID 74227297

IUPACN-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C#Cc2cccc3ccccc23)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2/c27-22-10-12-23(13-11-22)28-25(31)19-29-15-4-16-30(18-17-29)26(32)14-9-21-7-3-6-20-5-1-2-8-24(20)21/h1-3,5-8,10-13H,4,15-19H2,(H,28,31)
InChIKeyMJWXHUNTWPWQKB-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.50
Rot. Bonds3

About N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 74227297) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID74227297
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC NameN-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C#Cc2cccc3ccccc23)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2/c27-22-10-12-23(13-11-22)28-25(31)19-29-15-4-16-30(18-17-29)26(32)14-9-21-7-3-6-20-5-1-2-8-24(20)21/h1-3,5-8,10-13H,4,15-19H2,(H,28,31)
InChIKeyMJWXHUNTWPWQKB-UHFFFAOYSA-N
XLogP3.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 29166438
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CID 3423376
N-(4-fluorophenyl)-2-[4-(2-hydroxybenzoyl)piperazin-1-yl]acetamide
CID 27849870
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
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N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
N-(4-fluorophenyl)-2-[4-(3-iodobenzoyl)piperazin-1-yl]acetamide
CID 27849909
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CID 3783930
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
2-[4-(3-acetamidobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021927
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
N-(4-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8719101
N-(4-fluorophenyl)-2-[4-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide (CID 74227297) is N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)C#Cc2cccc3ccccc23)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is MJWXHUNTWPWQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c27-22-10-12-23(13-11-22)28-25(31)19-29-15-4-16-30(18-17-29)26(32)14-9-21-7-3-6-20-5-1-2-8-24(20)21/h1-3,5-8,10-13H,4,15-19H2,(H,28,31).
What are the key properties of N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 74227297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).