2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride

C42H52Cl3FN4O3 — CID 68987229

IUPAC2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride
SMILESCCCN(Cc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1)NCCCc1ccccc1.Cl.Cl
InChIInChI=1S/C42H50ClFN4O3.2ClH/c1-5-23-47(46-22-12-16-30-13-7-6-8-14-30)28-31-15-11-18-32(24-31)40-35-25-34(43)20-21-37(35)48(29-42(2,3)4)41(50)38(51-40)26-39(49)45-27-33-17-9-10-19-36(33)44;;/h6-11,13-15,17-21,24-25,38,40,46H,5,12,16,22-23,26-29H2,1-4H3,(H,45,49);2*1H
InChIKeyUEEKPTKCPTVQMS-UHFFFAOYSA-N
MW786.26 g/mol
LogP9.25
Rot. Bonds15

About 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride

2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride (PubChem CID 68987229) has the molecular formula C42H52Cl3FN4O3 and a molecular weight of 786.26 g/mol. Its IUPAC name is 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride
PubChem CID68987229
Molecular FormulaC42H52Cl3FN4O3
Molecular Weight786.26 g/mol
Exact Mass784.31
IUPAC Name2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride
SMILESCCCN(Cc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1)NCCCc1ccccc1.Cl.Cl
InChIInChI=1S/C42H50ClFN4O3.2ClH/c1-5-23-47(46-22-12-16-30-13-7-6-8-14-30)28-31-15-11-18-32(24-31)40-35-25-34(43)20-21-37(35)48(29-42(2,3)4)41(50)38(51-40)26-39(49)45-27-33-17-9-10-19-36(33)44;;/h6-11,13-15,17-21,24-25,38,40,46H,5,12,16,22-23,26-29H2,1-4H3,(H,45,49);2*1H
InChIKeyUEEKPTKCPTVQMS-UHFFFAOYSA-N
XLogP9.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.26
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride with MolForge

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Related Compounds

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 69070884
2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 67224780
2-[5-[4-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 69070942
2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 23110452
[3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
CID 67224679
methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
CID 91031234
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 68987168
N-[[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 67178361
2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 23110467
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 68989871
N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride
CID 23110412
2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 69074135

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride?
The IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride (CID 68987229) is 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride is CCCN(Cc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1)NCCCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride?
The InChIKey is UEEKPTKCPTVQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClFN4O3.2ClH/c1-5-23-47(46-22-12-16-30-13-7-6-8-14-30)28-31-15-11-18-32(24-31)40-35-25-34(43)20-21-37(35)48(29-42(2,3)4)41(50)38(51-40)26-39(49)45-27-33-17-9-10-19-36(33)44;;/h6-11,13-15,17-21,24-25,38,40,46H,5,12,16,22-23,26-29H2,1-4H3,(H,45,49);2*1H.
What are the key properties of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride?
2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride has a molecular weight of 786.26 g/mol, XLogP of 9.25, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-[[(3-phenylpropylamino)-propylamino]methyl]phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 68987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).