N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C25H23ClN2O4 — CID 55460910

IUPACN-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1cc2c(cc1Cl)OCCCO2)c1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-19-15-22-23(32-13-7-12-31-22)16-20(19)27-25(30)21(14-17-8-3-1-4-9-17)28-24(29)18-10-5-2-6-11-18/h1-6,8-11,15-16,21H,7,12-14H2,(H,27,30)(H,28,29)
InChIKeySRQKPRCWTOWURZ-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.48
Rot. Bonds6

About N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 55460910) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID55460910
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC NameN-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1cc2c(cc1Cl)OCCCO2)c1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-19-15-22-23(32-13-7-12-31-22)16-20(19)27-25(30)21(14-17-8-3-1-4-9-17)28-24(29)18-10-5-2-6-11-18/h1-6,8-11,15-16,21H,7,12-14H2,(H,27,30)(H,28,29)
InChIKeySRQKPRCWTOWURZ-UHFFFAOYSA-N
XLogP4.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42725017
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 55398886
N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3872811
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-3-fluorobenzamide
CID 42725617
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31739473
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-phenylmethoxybenzamide
CID 46443447
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
N-[1-(5-fluoro-2-morpholin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296373
N-[1-[2-(fluoromethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296459

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 55460910) is N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(NC(Cc1ccccc1)C(=O)Nc1cc2c(cc1Cl)OCCCO2)c1ccccc1.
What is the InChIKey of N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is SRQKPRCWTOWURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-19-15-22-23(32-13-7-12-31-22)16-20(19)27-25(30)21(14-17-8-3-1-4-9-17)28-24(29)18-10-5-2-6-11-18/h1-6,8-11,15-16,21H,7,12-14H2,(H,27,30)(H,28,29).
What are the key properties of N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 450.92 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 55460910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).