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

C30H34Cl2FN3O3 — CID 69070942

IUPAC2-[5-[4-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
SMILESCC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2ccc(CN)cc2)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C30H33ClFN3O3.ClH/c1-30(2,3)18-35-25-13-12-22(31)14-23(25)28(20-10-8-19(16-33)9-11-20)38-26(29(35)37)15-27(36)34-17-21-6-4-5-7-24(21)32;/h4-14,26,28H,15-18,33H2,1-3H3,(H,34,36);1H
InChIKeySBEIRCVFDQJIKJ-UHFFFAOYSA-N
MW574.52 g/mol
LogP5.93
Rot. Bonds7

About 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

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 (PubChem CID 69070942) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[4-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
PubChem CID69070942
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC Name2-[5-[4-(aminomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
SMILESCC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2ccc(CN)cc2)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C30H33ClFN3O3.ClH/c1-30(2,3)18-35-25-13-12-22(31)14-23(25)28(20-10-8-19(16-33)9-11-20)38-26(29(35)37)15-27(36)34-17-21-6-4-5-7-24(21)32;/h4-14,26,28H,15-18,33H2,1-3H3,(H,34,36);1H
InChIKeySBEIRCVFDQJIKJ-UHFFFAOYSA-N
XLogP5.93
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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
[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
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
2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 69078361
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
2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 68993489
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
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-[(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
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
2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 23110526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2ccc(CN)cc2)c2cc(Cl)ccc21.Cl.
What is the InChIKey of 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?
The InChIKey is SBEIRCVFDQJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O3.ClH/c1-30(2,3)18-35-25-13-12-22(31)14-23(25)28(20-10-8-19(16-33)9-11-20)38-26(29(35)37)15-27(36)34-17-21-6-4-5-7-24(21)32;/h4-14,26,28H,15-18,33H2,1-3H3,(H,34,36);1H.
What are the key properties of 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?
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 has a molecular weight of 574.52 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69070942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).