N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide

C30H32F2N4O3 — CID 156551082

IUPACN-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
SMILESCC(=O)N1CCCN(c2ccc(F)cc2NC(=O)C(CCc2ccccc2)NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C30H32F2N4O3/c1-21(37)35-16-7-17-36(19-18-35)28-15-13-23(31)20-27(28)34-30(39)26(14-12-22-8-3-2-4-9-22)33-29(38)24-10-5-6-11-25(24)32/h2-6,8-11,13,15,20,26H,7,12,14,16-19H2,1H3,(H,33,38)(H,34,39)
InChIKeyXDGREOVKCWEOJB-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.39
Rot. Bonds8

About N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide

N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide (PubChem CID 156551082) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
PubChem CID156551082
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC NameN-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
SMILESCC(=O)N1CCCN(c2ccc(F)cc2NC(=O)C(CCc2ccccc2)NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C30H32F2N4O3/c1-21(37)35-16-7-17-36(19-18-35)28-15-13-23(31)20-27(28)34-30(39)26(14-12-22-8-3-2-4-9-22)33-29(38)24-10-5-6-11-25(24)32/h2-6,8-11,13,15,20,26H,7,12,14,16-19H2,1H3,(H,33,38)(H,34,39)
InChIKeyXDGREOVKCWEOJB-UHFFFAOYSA-N
XLogP4.39
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 118296383
2-fluoro-N-(5-fluoro-2-piperidin-1-ylphenyl)benzamide
CID 113092591
2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
CID 156551079
N-[1-(5-fluoro-2-morpholin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296373
2,4-difluoro-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51130305
N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
CID 157371332
tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 158579821
1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone
CID 154755179
1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
CID 78940715
ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 144901009
N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 118296484
N-(5-fluoro-2-piperidin-1-ylphenyl)benzamide
CID 113092590

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide (CID 156551082) is N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide is CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)C(CCc2ccccc2)NC(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide?
The InChIKey is XDGREOVKCWEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-21(37)35-16-7-17-36(19-18-35)28-15-13-23(31)20-27(28)34-30(39)26(14-12-22-8-3-2-4-9-22)33-29(38)24-10-5-6-11-25(24)32/h2-6,8-11,13,15,20,26H,7,12,14,16-19H2,1H3,(H,33,38)(H,34,39).
What are the key properties of N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide?
N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide has a molecular weight of 534.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 156551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).